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ASINEX-ZINC04169467

 MMsINC code: MMs00314323
Type: Ionized
Formula: C20H22N5O-
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(Cc1ccc(cc1)C)c1nnn[n-]1
InChI:   InChI=1/C20H23N5O/c1-13(2)16-8-10-17(11-9-16)21-20(26)18(19-22-24-25-23-19)12-15-6-4-14(3)5-7-15/h4-11,13,18H,12H2,1-3H3,(H2,21,22,23,24,25,26)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -4.90534  SlogP: 3.22559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451634  Sterimol/B1: 2.50138  Sterimol/B2: 3.4327  Sterimol/B3: 4.77076
  Sterimol/B4: 6.11306  Sterimol/L: 20.0084 
 
 Surface and Volume Properties
  Accessible surface: 644.82  Positive charged surface: 342.157  Negative charged surface: 302.663  Volume: 349
  Hydrophobic surface: 480.615  Hydrophilic surface: 164.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs00314322
ASINEX-ZINC04169467