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ASINEX-ZINC02057916

 MMsINC code: MMs00261640
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccc(nc1)NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCCC
InChI:   InChI=1/C20H20ClN3O3/c1-2-3-6-11-24-15-8-5-4-7-14(15)18(25)17(20(24)27)19(26)23-16-10-9-13(21)12-22-16/h4-5,7-10,12,25H,2-3,6,11H2,1H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=80.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.13613  SlogP: 4.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362518  Sterimol/B1: 2.28294  Sterimol/B2: 2.68991  Sterimol/B3: 3.42747
  Sterimol/B4: 9.95214  Sterimol/L: 19.2342 
 
 Surface and Volume Properties
  Accessible surface: 642.756  Positive charged surface: 374.614  Negative charged surface: 268.142  Volume: 352.75
  Hydrophobic surface: 500.551  Hydrophilic surface: 142.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.