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ASINEX-ZINC00921445

 MMsINC code: MMs00221360
Type: Neutral
Formula: C26H27ClN4O3
SMILES:   Clc1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)C(=O)c2nccnc2)cc1
InChI:   InChI=1/C26H27ClN4O3/c1-34-22-13-7-18(8-14-22)24(25(32)30-20-5-3-2-4-6-20)31(21-11-9-19(27)10-12-21)26(33)23-17-28-15-16-29-23/h7-17,20,24H,2-6H2,1H3,(H,30,32)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=182.295 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: 0.220235  Sterimol/B1: 2.56831  Sterimol/B2: 5.09341  Sterimol/B3: 6.11809
  Sterimol/B4: 11.3054  Sterimol/L: 16.6298 
 
 Surface and Volume Properties
  Accessible surface: 736.567  Positive charged surface: 522.209  Negative charged surface: 214.358  Volume: 445.875
  Hydrophobic surface: 652.971  Hydrophilic surface: 83.596
 
 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.