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CHEMBRIDGE-ZINC04122523

 MMsINC code: MMs00762237
Type: Neutral
Formula: C20H24ClN3O2
SMILES:   Clc1cc(ccc1OCC)C(=O)Nc1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C20H24ClN3O2/c1-3-26-19-9-4-15(14-18(19)21)20(25)22-16-5-7-17(8-6-16)24-12-10-23(2)11-13-24/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.884 g/mol  logS: -4.44089  SlogP: 3.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150399  Sterimol/B1: 3.17929  Sterimol/B2: 3.44164  Sterimol/B3: 3.58156
  Sterimol/B4: 4.83094  Sterimol/L: 22.4998 
 
 Surface and Volume Properties
  Accessible surface: 664.471  Positive charged surface: 446.739  Negative charged surface: 217.731  Volume: 358.375
  Hydrophobic surface: 584.055  Hydrophilic surface: 80.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00762238
CHEMBRIDGE-ZINC04122523