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ASINEX-ZINC00809921

 MMsINC code: MMs00174760
Type: Neutral
Formula: C18H18N4O2
SMILES:   OC(C(O)c1[nH]c2c(n1)cc(cc2)C)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C18H18N4O2/c1-9-3-5-11-13(7-9)21-17(19-11)15(23)16(24)18-20-12-6-4-10(2)8-14(12)22-18/h3-8,15-16,23-24H,1-2H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.17214  SlogP: 3.01404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415931  Sterimol/B1: 2.36062  Sterimol/B2: 2.47559  Sterimol/B3: 3.99898
  Sterimol/B4: 4.61664  Sterimol/L: 19.4439 
 
 Surface and Volume Properties
  Accessible surface: 591.131  Positive charged surface: 353.996  Negative charged surface: 237.135  Volume: 302.75
  Hydrophobic surface: 450.936  Hydrophilic surface: 140.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.