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COMGENEX-ZINC04490502

 MMsINC code: MMs01141786
Type: Neutral
Formula: C23H29N3O2
SMILES:   o1c2cc(n(c2cc1)CC1CCC1)C(=O)N(Cc1ccccc1)CCN(C)C
InChI:   InChI=1/C23H29N3O2/c1-24(2)12-13-25(16-18-7-4-3-5-8-18)23(27)21-15-22-20(11-14-28-22)26(21)17-19-9-6-10-19/h3-5,7-8,11,14-15,19H,6,9-10,12-13,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.13902  SlogP: 4.7712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102673  Sterimol/B1: 2.66575  Sterimol/B2: 4.66598  Sterimol/B3: 5.36575
  Sterimol/B4: 9.15465  Sterimol/L: 14.8424 
 
 Surface and Volume Properties
  Accessible surface: 658.643  Positive charged surface: 355.343  Negative charged surface: 161.013  Volume: 390
  Hydrophobic surface: 620.368  Hydrophilic surface: 38.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01141787
COMGENEX-ZINC04490502