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ASINEX-ZINC04169529

 MMsINC code: MMs00314355
Type: Neutral
Formula: C18H19N5O
SMILES:   O=C(Nc1cc(ccc1)C)C(Cc1cc(ccc1)C)c1[nH]nnn1
InChI:   InChI=1/C18H19N5O/c1-12-5-3-7-14(9-12)11-16(17-20-22-23-21-17)18(24)19-15-8-4-6-13(2)10-15/h3-10,16H,11H2,1-2H3,(H,19,24)(H,20,21,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -3.85051  SlogP: 2.78151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472893  Sterimol/B1: 2.13561  Sterimol/B2: 2.60937  Sterimol/B3: 4.60938
  Sterimol/B4: 7.50678  Sterimol/L: 17.1115 
 
 Surface and Volume Properties
  Accessible surface: 580.808  Positive charged surface: 317.299  Negative charged surface: 232.365  Volume: 314.25
  Hydrophobic surface: 485.54  Hydrophilic surface: 95.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00314356
ASINEX-ZINC04169529