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ASINEX-ZINC04230368

 MMsINC code: MMs00319353
Type: Tautomer
Formula: C23H35N5
SMILES:   n1nnn(c1C(N1CCC(CC1)Cc1ccccc1)C(C)C)C1CCCCC1
InChI:   InChI=1/C23H35N5/c1-18(2)22(23-24-25-26-28(23)21-11-7-4-8-12-21)27-15-13-20(14-16-27)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22H,4,7-8,11-17H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.568 g/mol  logS: -3.90616  SlogP: 5.02107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103395  Sterimol/B1: 2.43987  Sterimol/B2: 4.12822  Sterimol/B3: 4.6018
  Sterimol/B4: 8.79343  Sterimol/L: 17.5674 
 
 Surface and Volume Properties
  Accessible surface: 653.914  Positive charged surface: 438.897  Negative charged surface: 182.651  Volume: 401.625
  Hydrophobic surface: 599.967  Hydrophilic surface: 53.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00319352
ASINEX-ZINC04230368