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CHEMBRIDGE-ZINC02999733

 MMsINC code: MMs00749135
Type: Neutral
Formula: C26H29NO2
SMILES:   O(CCNC(=O)C(Cc1ccccc1)c1ccccc1)c1ccc(cc1)CCC
InChI:   InChI=1/C26H29NO2/c1-2-9-21-14-16-24(17-15-21)29-19-18-27-26(28)25(23-12-7-4-8-13-23)20-22-10-5-3-6-11-22/h3-8,10-17,25H,2,9,18-20H2,1H3,(H,27,28)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -6.64549  SlogP: 5.16054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052078  Sterimol/B1: 3.92542  Sterimol/B2: 4.67342  Sterimol/B3: 4.8213
  Sterimol/B4: 6.1241  Sterimol/L: 21.3261 
 
 Surface and Volume Properties
  Accessible surface: 723.938  Positive charged surface: 472.77  Negative charged surface: 251.168  Volume: 410.625
  Hydrophobic surface: 664.673  Hydrophilic surface: 59.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.