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COMGENEX-ZINC06688406

 MMsINC code: MMs01183363
Type: Neutral
Formula: C24H31NO3
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1CCCCCC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C24H31NO3/c26-24(19-5-3-1-2-4-6-19)25(15-21-12-17-7-9-20(21)11-17)14-18-8-10-22-23(13-18)28-16-27-22/h7-10,13,17,19-21H,1-6,11-12,14-16H2/t17-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -5.17309  SlogP: 5.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958918  Sterimol/B1: 3.68734  Sterimol/B2: 3.72368  Sterimol/B3: 4.15103
  Sterimol/B4: 8.86233  Sterimol/L: 14.1941 
 
 Surface and Volume Properties
  Accessible surface: 621.985  Positive charged surface: 453.398  Negative charged surface: 168.587  Volume: 384.25
  Hydrophobic surface: 518.753  Hydrophilic surface: 103.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.