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CHEMBRIDGE-ZINC04622014

 MMsINC code: MMs00773609
Type: Neutral
Formula: C24H22N2O
SMILES:   O(Cc1ccccc1)c1ccc2c(cccc2)c1CNCc1ccncc1
InChI:   InChI=1/C24H22N2O/c1-2-6-20(7-3-1)18-27-24-11-10-21-8-4-5-9-22(21)23(24)17-26-16-19-12-14-25-15-13-19/h1-15,26H,16-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.453 g/mol  logS: -5.3313  SlogP: 5.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111759  Sterimol/B1: 3.20524  Sterimol/B2: 3.79578  Sterimol/B3: 5.4668
  Sterimol/B4: 8.06441  Sterimol/L: 15.9478 
 
 Surface and Volume Properties
  Accessible surface: 649.697  Positive charged surface: 407.357  Negative charged surface: 232.938  Volume: 367.125
  Hydrophobic surface: 608.832  Hydrophilic surface: 40.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00773610
CHEMBRIDGE-ZINC04622014