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PUBCHEM-ZINC00702951

 MMsINC code: MMs02731285
Type: Tautomer
Formula: C25H20ClN3O4
SMILES:   Clc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C25H20ClN3O4/c26-18-8-6-16(7-9-18)22-21(23(30)20-14-17-4-1-2-5-19(17)33-20)24(31)25(32)29(22)12-3-11-28-13-10-27-15-28/h1-2,4-10,13-15,21-22H,3,11-12H2/t21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=79.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.905 g/mol  logS: -6.58782  SlogP: 4.6864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102052  Sterimol/B1: 3.89431  Sterimol/B2: 4.00258  Sterimol/B3: 4.78749
  Sterimol/B4: 7.36139  Sterimol/L: 17.1995 
 
 Surface and Volume Properties
  Accessible surface: 676.11  Positive charged surface: 397.874  Negative charged surface: 276.461  Volume: 411.375
  Hydrophobic surface: 540.739  Hydrophilic surface: 135.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02731284
PUBCHEM-ZINC00702951