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CHEMBRIDGE-ZINC02218441

 MMsINC code: MMs00704680
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C1NC(=NC(C)=C1C)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H26N4O/c1-17-18(2)24-23(25-22(17)28)27-15-13-26(14-16-27)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,13-16H2,1-2H3,(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -4.30747  SlogP: 3.2688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731423  Sterimol/B1: 3.52335  Sterimol/B2: 4.26927  Sterimol/B3: 5.1245
  Sterimol/B4: 6.57183  Sterimol/L: 15.9624 
 
 Surface and Volume Properties
  Accessible surface: 651.121  Positive charged surface: 431.08  Negative charged surface: 220.041  Volume: 375.875
  Hydrophobic surface: 562.657  Hydrophilic surface: 88.464
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00704681
CHEMBRIDGE-ZINC02218441