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NCID-ZINC01696159

 MMsINC code: MMs02326950
Type: Neutral
Formula: C23H39NO2
SMILES:   OC(=O)C1(C2CCC34C(CC(CC3CN)(CC4)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C23H39NO2/c1-15(2)22-10-11-23(16(12-22)14-24)9-6-17-20(3,18(23)13-22)7-5-8-21(17,4)19(25)26/h15-18H,5-14,24H2,1-4H3,(H,25,26)/t16-,17-,18-,20-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.57 g/mol  logS: -7.1752  SlogP: 5.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211576  Sterimol/B1: 3.73516  Sterimol/B2: 4.19119  Sterimol/B3: 5.29753
  Sterimol/B4: 6.11886  Sterimol/L: 14.0025 
 
 Surface and Volume Properties
  Accessible surface: 557.034  Positive charged surface: 411.148  Negative charged surface: 145.886  Volume: 375.125
  Hydrophobic surface: 361.546  Hydrophilic surface: 195.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.