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ASINEX-ZINC00921776

 MMsINC code: MMs00221531
Type: Neutral
Formula: C27H29ClN4O3
SMILES:   Clc1ccc(cc1)C(N(C(=O)c1nccnc1)Cc1ccc(OC)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C27H29ClN4O3/c1-35-23-13-7-19(8-14-23)18-32(27(34)24-17-29-15-16-30-24)25(20-9-11-21(28)12-10-20)26(33)31-22-5-3-2-4-6-22/h7-17,22,25H,2-6,18H2,1H3,(H,31,33)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=175.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.007 g/mol  logS: -5.02584  SlogP: 5.3331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251516  Sterimol/B1: 2.7365  Sterimol/B2: 5.15203  Sterimol/B3: 5.80424
  Sterimol/B4: 9.82585  Sterimol/L: 15.3773 
 
 Surface and Volume Properties
  Accessible surface: 743.956  Positive charged surface: 499.095  Negative charged surface: 244.861  Volume: 462.125
  Hydrophobic surface: 670.144  Hydrophilic surface: 73.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.