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NCID-ZINC04900236
MMsINC code: MMs02414802
Type:
Neutral
Formula:
C
2
2
H
3
3
NO
SMILES:
O(C)c1cc2CCC3C4CCC(N(C)C)(C)C4(CCC3c2cc1)C
InChI:
InChI=1/C22H33NO/c1-21-12-10-18-17-9-7-16(24-5)14-15(17)6-8-19(18)20(21)11-13-22(21,2)23(3)4/h7,9,14,18-20H,6,8,10-13H2,1-5H3/t18-,19-,20-,21-,22+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=195.17 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 327.512 g/mol
logS: -5.05836
SlogP: 4.87157
Reactive groups: 0
Topological Properties
Globularity: 0.109671
Sterimol/B1: 2.16329
Sterimol/B2: 4.00856
Sterimol/B3: 4.49061
Sterimol/B4: 6.50535
Sterimol/L: 16.8196
Surface and Volume Properties
Accessible surface: 550.145
Positive charged surface: 434.857
Negative charged surface: 115.287
Volume: 348.875
Hydrophobic surface: 513.458
Hydrophilic surface: 36.687
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02414803
NCID-ZINC04900236