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KEYORGANICS-ZINC04054412

 MMsINC code: MMs02120204
Type: Neutral
Formula: C18H21Cl2N2+
SMILES:   Clc1cc(N2CC[NH+](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/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.286 g/mol  logS: -4.89832  SlogP: 3.555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1164  Sterimol/B1: 2.1426  Sterimol/B2: 4.17151  Sterimol/B3: 5.01289
  Sterimol/B4: 6.11479  Sterimol/L: 17.4888 
 
 Surface and Volume Properties
  Accessible surface: 577.199  Positive charged surface: 318.495  Negative charged surface: 258.704  Volume: 326
  Hydrophobic surface: 537.563  Hydrophilic surface: 39.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02120205
KEYORGANICS-ZINC04054412