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COMGENEX-ZINC00252402

 MMsINC code: MMs01121047
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(N1CCNCC1)C
InChI:   InChI=1/C21H24N4O/c1-16(24-13-11-22-12-14-24)20-23-19-10-6-5-9-18(19)21(26)25(20)15-17-7-3-2-4-8-17/h2-10,16,22H,11-15H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -3.99424  SlogP: 2.9327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209551  Sterimol/B1: 2.07274  Sterimol/B2: 5.21115  Sterimol/B3: 6.02451
  Sterimol/B4: 8.07028  Sterimol/L: 13.5007 
 
 Surface and Volume Properties
  Accessible surface: 582.068  Positive charged surface: 399.875  Negative charged surface: 182.193  Volume: 349
  Hydrophobic surface: 505.22  Hydrophilic surface: 76.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01121048
COMGENEX-ZINC00252402