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SIAL-ZINC04578000
MMsINC code: MMs03924146
Type:
Neutral
Formula:
C
2
7
H
4
4
N
2
O
3
SMILES:
O(C(=O)Nc1ccccc1OCCCCC)C1C2CC(C(CC2)C1CN(CC)CC)(C)C
InChI:
InChI=1/C27H44N2O3/c1-6-9-12-17-31-24-14-11-10-13-23(24)28-26(30)32-25-20-15-16-22(27(4,5)18-20)21(25)19-29(7-2)8-3/h10-11,13-14,20-22,25H,6-9,12,15-19H2,1-5H3,(H,28,30)/t20-,21-,22-,25+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=195.59 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 444.66 g/mol
logS: -6.81699
SlogP: 6.5868
Reactive groups: 0
Topological Properties
Globularity: 0.0863817
Sterimol/B1: 3.81551
Sterimol/B2: 4.23287
Sterimol/B3: 5.7322
Sterimol/B4: 10.5039
Sterimol/L: 18.2214
Surface and Volume Properties
Accessible surface: 793.651
Positive charged surface: 589.822
Negative charged surface: 203.83
Volume: 472.875
Hydrophobic surface: 668.379
Hydrophilic surface: 125.272
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs03924147
SIAL-ZINC04578000