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CHEMDIV-ZINC06803770

 MMsINC code: MMs01030925
Type: Neutral
Formula: C22H23ClN2O3
SMILES:   Clc1ccc(cc1)Cn1c2c(cccc2)c(CNCC2OCCC2)c1C(O)=O
InChI:   InChI=1/C22H23ClN2O3/c23-16-9-7-15(8-10-16)14-25-20-6-2-1-5-18(20)19(21(25)22(26)27)13-24-12-17-4-3-11-28-17/h1-2,5-10,17,24H,3-4,11-14H2,(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.89 g/mol  logS: -4.62882  SlogP: 4.8426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573253  Sterimol/B1: 2.43371  Sterimol/B2: 3.62316  Sterimol/B3: 4.31221
  Sterimol/B4: 8.84063  Sterimol/L: 19.1333 
 
 Surface and Volume Properties
  Accessible surface: 660.701  Positive charged surface: 399.326  Negative charged surface: 256.66  Volume: 375.375
  Hydrophobic surface: 559.758  Hydrophilic surface: 100.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.