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ENAMINE-ZINC05446180

 MMsINC code: MMs01614442
Type: Neutral
Formula: C23H31NO2
SMILES:   O1CCCC1CNC(=O)C12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C
InChI:   InChI=1/C23H31NO2/c1-16-4-6-19(7-5-16)22-10-17-9-18(11-22)13-23(12-17,15-22)21(25)24-14-20-3-2-8-26-20/h4-7,17-18,20H,2-3,8-15H2,1H3,(H,24,25)/t17-,18+,20-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -5.83208  SlogP: 4.12822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541964  Sterimol/B1: 2.57452  Sterimol/B2: 3.39888  Sterimol/B3: 3.9593
  Sterimol/B4: 7.43971  Sterimol/L: 19.2357 
 
 Surface and Volume Properties
  Accessible surface: 628.625  Positive charged surface: 466.381  Negative charged surface: 162.244  Volume: 363.875
  Hydrophobic surface: 591.414  Hydrophilic surface: 37.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.