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CHEMBRIDGE-ZINC01116258

 MMsINC code: MMs00663361
Type: Neutral
Formula: C20H23Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(N2CCN(CC2)C)cc1)C
InChI:   InChI=1/C20H23Cl2N3O2/c1-14(27-19-8-3-15(21)13-18(19)22)20(26)23-16-4-6-17(7-5-16)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.329 g/mol  logS: -5.20162  SlogP: 4.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339958  Sterimol/B1: 1.969  Sterimol/B2: 3.82916  Sterimol/B3: 5.36249
  Sterimol/B4: 5.41631  Sterimol/L: 22.4827 
 
 Surface and Volume Properties
  Accessible surface: 682.733  Positive charged surface: 407.388  Negative charged surface: 275.345  Volume: 374.625
  Hydrophobic surface: 607.543  Hydrophilic surface: 75.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00663362
CHEMBRIDGE-ZINC01116258