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ENAMINE-ZINC03433257

 MMsINC code: MMs01438824
Type: Neutral
Formula: C28H35NO2
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C12CC3(CC(C1)CC(C3)C2)c1cc(C)c(cc1)C
InChI:   InChI=1/C28H35NO2/c1-19-4-7-24(12-20(19)2)27-14-22-13-23(15-27)17-28(16-22,18-27)26(30)29-11-10-21-5-8-25(31-3)9-6-21/h4-9,12,22-23H,10-11,13-18H2,1-3H3,(H,29,30)/t22-,23+,27+,28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.593 g/mol  logS: -7.49073  SlogP: 5.50891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423312  Sterimol/B1: 2.34608  Sterimol/B2: 3.92944  Sterimol/B3: 3.95112
  Sterimol/B4: 8.8091  Sterimol/L: 22.3657 
 
 Surface and Volume Properties
  Accessible surface: 733.114  Positive charged surface: 519.488  Negative charged surface: 213.626  Volume: 433.375
  Hydrophobic surface: 692.651  Hydrophilic surface: 40.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.