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NCID-ZINC01768019

 MMsINC code: MMs02370398
Type: Neutral
Formula: C22H19ClN2O3
SMILES:   Clc1c2c(nc3c1cccc3)C=1N(C2CC)C(=O)C2=C(C=1)C(CC)C(OC2)=O
InChI:   InChI=1/C22H19ClN2O3/c1-3-11-13-9-17-20-18(19(23)12-7-5-6-8-15(12)24-20)16(4-2)25(17)21(26)14(13)10-28-22(11)27/h5-9,11,16H,3-4,10H2,1-2H3/t11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.858 g/mol  logS: -5.95328  SlogP: 4.5111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540599  Sterimol/B1: 2.53218  Sterimol/B2: 3.12555  Sterimol/B3: 3.93137
  Sterimol/B4: 8.21114  Sterimol/L: 16.0486 
 
 Surface and Volume Properties
  Accessible surface: 607.509  Positive charged surface: 335.069  Negative charged surface: 267.048  Volume: 354.625
  Hydrophobic surface: 450.787  Hydrophilic surface: 156.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.