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PUBCHEM-ZINC03726501

 MMsINC code: MMs03058564
Type: Neutral
Formula: C20H24Cl2N2
SMILES:   Clc1cc(Cl)ccc1C(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H24Cl2N2/c1-14(2)15-3-5-16(6-4-15)20(24-11-9-23-10-12-24)18-8-7-17(21)13-19(18)22/h3-8,13-14,20,23H,9-12H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.332 g/mol  logS: -5.91295  SlogP: 5.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149781  Sterimol/B1: 3.02737  Sterimol/B2: 5.70389  Sterimol/B3: 6.4021
  Sterimol/B4: 6.77167  Sterimol/L: 13.9728 
 
 Surface and Volume Properties
  Accessible surface: 607.189  Positive charged surface: 370.317  Negative charged surface: 236.872  Volume: 350.875
  Hydrophobic surface: 535.27  Hydrophilic surface: 71.919
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03058565
PUBCHEM-ZINC03726501