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ASINEX-ZINC04169530

MMsINC code: MMs00314357

Type: Neutral
Formula: C18H19N5O
SMILES:   O=C(Nc1ccccc1C)C(Cc1cc(ccc1)C)c1[nH]nnn1
InChI:   InChI=1/C18H19N5O/c1-12-6-5-8-14(10-12)11-15(17-20-22-23-21-17)18(24)19-16-9-4-3-7-13(16)2/h3-10,15H,11H2,1-2H3,(H,19,24)(H,20,21,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -3.53706  SlogP: 2.78151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103298  Sterimol/B1: 3.20319  Sterimol/B2: 3.90676  Sterimol/B3: 4.3805
  Sterimol/B4: 5.94944  Sterimol/L: 16.379 
 
 Surface and Volume Properties
  Accessible surface: 568.542  Positive charged surface: 303.132  Negative charged surface: 238.06  Volume: 311.875
  Hydrophobic surface: 480.21  Hydrophilic surface: 88.332
 
 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


MMs00314358
ASINEX-ZINC04169530