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IBS-ZINC05204005

 MMsINC code: MMs01929237
Type: Neutral
Formula: C17H21ClN2O3
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNCCOC
InChI:   InChI=1/C17H21ClN2O3/c1-21-8-7-19-10-13-3-5-15(16(9-13)22-2)23-12-14-4-6-17(18)20-11-14/h3-6,9,11,19H,7-8,10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.819 g/mol  logS: -2.92409  SlogP: 3.5914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100267  Sterimol/B1: 2.21223  Sterimol/B2: 3.13775  Sterimol/B3: 6.21239
  Sterimol/B4: 6.51489  Sterimol/L: 20.1023 
 
 Surface and Volume Properties
  Accessible surface: 642.723  Positive charged surface: 460.995  Negative charged surface: 181.728  Volume: 322.625
  Hydrophobic surface: 578.782  Hydrophilic surface: 63.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01929238
IBS-ZINC05204005