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ASINEX-ZINC04395480

 MMsINC code: MMs00332670
Type: Tautomer
Formula: C25H32N6
SMILES:   n1nnn(c1C(N1CCC(CC1)Cc1ccccc1)c1cccnc1)C1CCCCC1
InChI:   InChI=1/C25H32N6/c1-3-8-20(9-4-1)18-21-13-16-30(17-14-21)24(22-10-7-15-26-19-22)25-27-28-29-31(25)23-11-5-2-6-12-23/h1,3-4,7-10,15,19,21,23-24H,2,5-6,11-14,16-18H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.573 g/mol  logS: -3.68517  SlogP: 4.80837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100773  Sterimol/B1: 3.35767  Sterimol/B2: 3.73529  Sterimol/B3: 5.24774
  Sterimol/B4: 9.98203  Sterimol/L: 16.7164 
 
 Surface and Volume Properties
  Accessible surface: 694.409  Positive charged surface: 458.984  Negative charged surface: 202.768  Volume: 426.625
  Hydrophobic surface: 650.128  Hydrophilic surface: 44.281
 
 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: 0
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Parent related molecule:


MMs00332669
ASINEX-ZINC04395480