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PUBCHEM-ZINC03726477

 MMsINC code: MMs03058540
Type: Neutral
Formula: C20H24Cl2N2
SMILES:   Clc1c(cccc1Cl)C(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H24Cl2N2/c1-14(2)15-6-8-16(9-7-15)20(24-12-10-23-11-13-24)17-4-3-5-18(21)19(17)22/h3-9,14,20,23H,10-13H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.662 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: 0.150524  Sterimol/B1: 3.11394  Sterimol/B2: 5.62734  Sterimol/B3: 6.45331
  Sterimol/B4: 6.69243  Sterimol/L: 13.9865 
 
 Surface and Volume Properties
  Accessible surface: 601.241  Positive charged surface: 375.415  Negative charged surface: 225.826  Volume: 350
  Hydrophobic surface: 529.322  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


MMs03058541
PUBCHEM-ZINC03726477