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PUBCHEM-ZINC06258121

 MMsINC code: MMs03643816
Type: Neutral
Formula: C21H22ClN3
SMILES:   Clc1ccc(cc1)C(N1CCCNCC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C21H22ClN3/c22-17-8-6-16(7-9-17)21(25-14-3-11-23-13-15-25)19-10-12-24-20-5-2-1-4-18(19)20/h1-2,4-10,12,21,23H,3,11,13-15H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.881 g/mol  logS: -4.46461  SlogP: 4.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210639  Sterimol/B1: 2.36061  Sterimol/B2: 4.64747  Sterimol/B3: 6.0697
  Sterimol/B4: 8.24524  Sterimol/L: 13.8632 
 
 Surface and Volume Properties
  Accessible surface: 570.941  Positive charged surface: 368.713  Negative charged surface: 198.781  Volume: 343.125
  Hydrophobic surface: 522.559  Hydrophilic surface: 48.382
 
 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


MMs03643817
PUBCHEM-ZINC06258121