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PUBCHEM-ZINC05544443
MMsINC code: MMs03303108
Type:
Neutral
Formula:
C
3
8
H
4
9
NO
SMILES:
O(C1CC=2C(C3C(C4C(CC3)C(CC4)C(CCCC(C)C)C)CC=2)CC1)c1c2c(nc3c
1cccc3)cccc2
InChI:
InChI=1/C38H49NO/c1-24(2)9-8-10-25(3)28-19-20-33-30(28)21-22-31-29-18-16-27(23-26(29)15-17-32(31)33)40-38-34-11-4-6-13-36(34)39-37-14-7-5-12-35(37)38/h4-7,11-15,24-25,27-33H,8-10,16-23H2,1-3H3/t25-,27+,28-,29+,30+,31+,32+,33-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=188.219 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 535.816 g/mol
logS: -13.789
SlogP: 10.3966
Reactive groups: 0
Topological Properties
Globularity: 0.0781142
Sterimol/B1: 2.98001
Sterimol/B2: 5.37818
Sterimol/B3: 6.40154
Sterimol/B4: 7.35321
Sterimol/L: 23.0221
Surface and Volume Properties
Accessible surface: 870.719
Positive charged surface: 608.464
Negative charged surface: 254.171
Volume: 570.75
Hydrophobic surface: 773.695
Hydrophilic surface: 97.024
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 8
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.