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ANALYTICONDISCOVERY-ZINC04235941

 MMsINC code: MMs00031686
Type: Neutral
Formula: C25H21ClN4O4
SMILES:   Clc1cc(-c2cc3c(NC(=O)C4N(CCN(C4)C(=O)c4cccnc4)C3=O)cc2)c(OC)
cc1
InChI:   InChI=1/C25H21ClN4O4/c1-34-22-7-5-17(26)12-18(22)15-4-6-20-19(11-15)25(33)30-10-9-29(14-21(30)23(31)28-20)24(32)16-3-2-8-27-13-16/h2-8,11-13,21H,9-10,14H2,1H3,(H,28,31)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=188.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.92 g/mol  logS: -5.71218  SlogP: 3.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122003  Sterimol/B1: 3.15941  Sterimol/B2: 5.34  Sterimol/B3: 5.4282
  Sterimol/B4: 8.40046  Sterimol/L: 17.6588 
 
 Surface and Volume Properties
  Accessible surface: 718.485  Positive charged surface: 446.717  Negative charged surface: 266.525  Volume: 418.25
  Hydrophobic surface: 578.683  Hydrophilic surface: 139.802
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.