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PUBCHEM-ZINC06381976

 MMsINC code: MMs03696538
Type: Neutral
Formula: C21H20N4O
SMILES:   O=C(N(C(C)c1ccccc1)Cc1[nH]cnc1)c1cc2c([nH]cc2)cc1
InChI:   InChI=1/C21H20N4O/c1-15(16-5-3-2-4-6-16)25(13-19-12-22-14-24-19)21(26)18-7-8-20-17(11-18)9-10-23-20/h2-12,14-15,23H,13H2,1H3,(H,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -4.33507  SlogP: 4.6565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146585  Sterimol/B1: 2.41482  Sterimol/B2: 4.09715  Sterimol/B3: 5.29553
  Sterimol/B4: 6.61479  Sterimol/L: 14.8524 
 
 Surface and Volume Properties
  Accessible surface: 556.76  Positive charged surface: 353.607  Negative charged surface: 197.816  Volume: 331
  Hydrophobic surface: 420.814  Hydrophilic surface: 135.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03696539
PUBCHEM-ZINC06381976