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KEYORGANICS-ZINC04054410

 MMsINC code: MMs02120203
Type: Tautomer
Formula: C18H20Cl2N2
SMILES:   Clc1cc(N2CCN(CC2)C(C)c2ccccc2)ccc1Cl
InChI:   InChI=1/C18H20Cl2N2/c1-14(15-5-3-2-4-6-15)21-9-11-22(12-10-21)16-7-8-17(19)18(20)13-16/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.278 g/mol  logS: -4.92271  SlogP: 4.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675601  Sterimol/B1: 2.334  Sterimol/B2: 2.58494  Sterimol/B3: 4.20688
  Sterimol/B4: 7.85114  Sterimol/L: 16.6808 
 
 Surface and Volume Properties
  Accessible surface: 567.836  Positive charged surface: 307.771  Negative charged surface: 260.064  Volume: 316.875
  Hydrophobic surface: 536.885  Hydrophilic surface: 30.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02120202
KEYORGANICS-ZINC04054410