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NIH-ZINC01073498

 MMsINC code: MMs02522783
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(NC1CCN(CC1)C)c1cc(nc2c1cc(cc2)C)-c1ncccc1
InChI:   InChI=1/C22H24N4O/c1-15-6-7-19-17(13-15)18(14-21(25-19)20-5-3-4-10-23-20)22(27)24-16-8-11-26(2)12-9-16/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -4.14958  SlogP: 3.42922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318122  Sterimol/B1: 2.12432  Sterimol/B2: 3.22149  Sterimol/B3: 3.49371
  Sterimol/B4: 12.7017  Sterimol/L: 16.8027 
 
 Surface and Volume Properties
  Accessible surface: 653.495  Positive charged surface: 467.574  Negative charged surface: 180.61  Volume: 363.25
  Hydrophobic surface: 592.928  Hydrophilic surface: 60.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02522784
NIH-ZINC01073498