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ASINEX-ZINC00848779

 MMsINC code: MMs00191302
Type: Neutral
Formula: C25H26ClN3O
SMILES:   Clc1ccc(cc1)C(=O)N(CCc1c2c([nH]c1)cccc2)C=1CC2N(C(C=1)CC2)C
InChI:   InChI=1/C25H26ClN3O/c1-28-20-10-11-21(28)15-22(14-20)29(25(30)17-6-8-19(26)9-7-17)13-12-18-16-27-24-5-3-2-4-23(18)24/h2-9,14,16,20-21,27H,10-13,15H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.956 g/mol  logS: -5.33098  SlogP: 5.25657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636575  Sterimol/B1: 2.23615  Sterimol/B2: 2.58036  Sterimol/B3: 4.54462
  Sterimol/B4: 9.4418  Sterimol/L: 18.0726 
 
 Surface and Volume Properties
  Accessible surface: 655.645  Positive charged surface: 393.724  Negative charged surface: 257.609  Volume: 402.625
  Hydrophobic surface: 575.533  Hydrophilic surface: 80.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00191303
ASINEX-ZINC00848779