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ASINEX-ZINC00417878

 MMsINC code: MMs00132184
Type: Neutral
Formula: C18H19N3O
SMILES:   Oc1ccccc1-c1nc2n(C=CC=C2)c1NC1CCCC1
InChI:   InChI=1/C18H19N3O/c22-15-10-4-3-9-14(15)17-18(19-13-7-1-2-8-13)21-12-6-5-11-16(21)20-17/h3-6,9-13,19,22H,1-2,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -3.71259  SlogP: 4.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473015  Sterimol/B1: 2.61279  Sterimol/B2: 3.28871  Sterimol/B3: 3.42409
  Sterimol/B4: 8.9953  Sterimol/L: 13.5595 
 
 Surface and Volume Properties
  Accessible surface: 525.712  Positive charged surface: 333.107  Negative charged surface: 192.605  Volume: 286.25
  Hydrophobic surface: 472.794  Hydrophilic surface: 52.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.