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ENAMINE-ZINC04148602

 MMsINC code: MMs01531801
Type: Tautomer
Formula: C21H21ClN2O3
SMILES:   Clc1c2c(nccc2)c2OCN(Cc2c1)CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H21ClN2O3/c1-25-18-6-5-14(10-19(18)26-2)7-9-24-12-15-11-17(22)16-4-3-8-23-20(16)21(15)27-13-24/h3-6,8,10-11H,7,9,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -4.41401  SlogP: 4.56637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041467  Sterimol/B1: 3.1327  Sterimol/B2: 3.21596  Sterimol/B3: 3.97619
  Sterimol/B4: 6.78371  Sterimol/L: 20.206 
 
 Surface and Volume Properties
  Accessible surface: 649.679  Positive charged surface: 448.578  Negative charged surface: 195.908  Volume: 357.5
  Hydrophobic surface: 584.841  Hydrophilic surface: 64.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01531800
ENAMINE-ZINC04148602