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ASINEX-ZINC00815780

 MMsINC code: MMs00178644
Type: Neutral
Formula: C23H25ClN2O3
SMILES:   Clc1cc(cc(OCC)c1O)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2
InChI:   InChI=1/C23H25ClN2O3/c1-4-29-19-10-13(9-14(24)22(19)28)21-20-17(11-23(2,3)12-18(20)27)25-15-7-5-6-8-16(15)26-21/h5-10,21,25-26,28H,4,11-12H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=152.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -5.70167  SlogP: 5.7617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160598  Sterimol/B1: 2.80844  Sterimol/B2: 3.73317  Sterimol/B3: 5.47053
  Sterimol/B4: 9.47011  Sterimol/L: 15.2324 
 
 Surface and Volume Properties
  Accessible surface: 640.219  Positive charged surface: 427.965  Negative charged surface: 212.255  Volume: 387.75
  Hydrophobic surface: 472.522  Hydrophilic surface: 167.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.