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IBS-ZINC02368371

 MMsINC code: MMs01845285
Type: Neutral
Formula: C26H21ClN4O4
SMILES:   Clc1ccccc1C(=O)N\C(=C/c1cc2OCOc2cc1)\C(=O)NCCc1[nH]c2c(n1)cc
cc2
InChI:   InChI=1/C26H21ClN4O4/c27-18-6-2-1-5-17(18)25(32)31-21(13-16-9-10-22-23(14-16)35-15-34-22)26(33)28-12-11-24-29-19-7-3-4-8-20(19)30-24/h1-10,13-14H,11-12,15H2,(H,28,33)(H,29,30)(H,31,32)/b21-13+

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Potential Energy
Epot(MMFF94)=136.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.931 g/mol  logS: -6.81313  SlogP: 4.07477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722049  Sterimol/B1: 3.61088  Sterimol/B2: 3.81845  Sterimol/B3: 4.317
  Sterimol/B4: 10.1211  Sterimol/L: 18.8397 
 
 Surface and Volume Properties
  Accessible surface: 770.246  Positive charged surface: 441.985  Negative charged surface: 328.262  Volume: 437.875
  Hydrophobic surface: 624.337  Hydrophilic surface: 145.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.