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IBS-ZINC04889282

 MMsINC code: MMs01905408
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1C(NC(=O)\C=C\c1occc1)C)cccc2
InChI:   InChI=1/C23H20ClN3O2/c1-16(25-22(28)12-11-19-8-5-13-29-19)23-26-20-9-2-3-10-21(20)27(23)15-17-6-4-7-18(24)14-17/h2-14,16H,15H2,1H3,(H,25,28)/b12-11+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -6.53123  SlogP: 5.5835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525748  Sterimol/B1: 2.33933  Sterimol/B2: 5.5484  Sterimol/B3: 5.59618
  Sterimol/B4: 7.96902  Sterimol/L: 18.9006 
 
 Surface and Volume Properties
  Accessible surface: 679.718  Positive charged surface: 329.991  Negative charged surface: 349.727  Volume: 384.25
  Hydrophobic surface: 587.669  Hydrophilic surface: 92.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.