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PUBCHEM-ZINC03717360

 MMsINC code: MMs03055784
Type: Neutral
Formula: C20H25ClN2
SMILES:   Clc1cc(ccc1)C(N1CCCNCC1)c1ccc(cc1C)C
InChI:   InChI=1/C20H25ClN2/c1-15-7-8-19(16(2)13-15)20(17-5-3-6-18(21)14-17)23-11-4-9-22-10-12-23/h3,5-8,13-14,20,22H,4,9-12H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.887 g/mol  logS: -4.82391  SlogP: 4.43704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256901  Sterimol/B1: 3.81165  Sterimol/B2: 4.27396  Sterimol/B3: 5.4117
  Sterimol/B4: 8.16714  Sterimol/L: 13.3312 
 
 Surface and Volume Properties
  Accessible surface: 560.015  Positive charged surface: 354.837  Negative charged surface: 205.178  Volume: 335.875
  Hydrophobic surface: 539.285  Hydrophilic surface: 20.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03055785
PUBCHEM-ZINC03717360