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COMGENEX-ZINC06734893

 MMsINC code: MMs01197404
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC1CC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H26N2O2/c1-3-15-6-5-9-19-21(14-24-23(15)19)20(13-22(26)25-17-10-11-17)16-7-4-8-18(12-16)27-2/h4-9,12,14,17,20,24H,3,10-11,13H2,1-2H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.68521  SlogP: 4.53947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137348  Sterimol/B1: 3.48494  Sterimol/B2: 5.00823  Sterimol/B3: 6.15221
  Sterimol/B4: 8.52129  Sterimol/L: 16.7017 
 
 Surface and Volume Properties
  Accessible surface: 668.255  Positive charged surface: 452.3  Negative charged surface: 211.965  Volume: 372.5
  Hydrophobic surface: 526.346  Hydrophilic surface: 141.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.