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ASINEX-ZINC00921740

 MMsINC code: MMs00221498
Type: Neutral
Formula: C26H27ClN4O3
SMILES:   Clc1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(OC)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C26H27ClN4O3/c1-34-22-13-11-21(12-14-22)31(26(33)23-17-28-15-16-29-23)24(18-7-9-19(27)10-8-18)25(32)30-20-5-3-2-4-6-20/h7-17,20,24H,2-6H2,1H3,(H,30,32)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=186.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.98 g/mol  logS: -5.0818  SlogP: 5.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15954  Sterimol/B1: 4.14481  Sterimol/B2: 5.70028  Sterimol/B3: 5.88108
  Sterimol/B4: 7.80684  Sterimol/L: 17.3817 
 
 Surface and Volume Properties
  Accessible surface: 715.681  Positive charged surface: 492.5  Negative charged surface: 223.181  Volume: 444.75
  Hydrophobic surface: 642.469  Hydrophilic surface: 73.212
 
 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.