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ASINEX-ZINC04849908

 MMsINC code: MMs00380671
Type: Tautomer
Formula: C25H32N6
SMILES:   n1nnn(c1C(N1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C)C1CCCC1
InChI:   InChI=1/C25H32N6/c1-20-11-13-22(14-12-20)24(25-26-27-28-31(25)23-9-5-6-10-23)30-17-15-29(16-18-30)19-21-7-3-2-4-8-21/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.573 g/mol  logS: -3.94511  SlogP: 4.46122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912585  Sterimol/B1: 2.26066  Sterimol/B2: 3.695  Sterimol/B3: 4.94973
  Sterimol/B4: 12.0215  Sterimol/L: 16.6481 
 
 Surface and Volume Properties
  Accessible surface: 719.611  Positive charged surface: 474.041  Negative charged surface: 213.189  Volume: 428.75
  Hydrophobic surface: 690.532  Hydrophilic surface: 29.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00380670
ASINEX-ZINC04849908