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NCID-ZINC04429658

 MMsINC code: MMs02387634
Type: Neutral
Formula: C19H20Cl2N+
SMILES:   Clc1ccc(cc1)C(=CC1[NH2+]CCCC1)c1ccc(Cl)cc1
InChI:   InChI=1/C19H19Cl2N/c20-16-8-4-14(5-9-16)19(13-18-3-1-2-12-22-18)15-6-10-17(21)11-7-15/h4-11,13,18,22H,1-3,12H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.282 g/mol  logS: -5.60703  SlogP: 4.35829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181077  Sterimol/B1: 2.84211  Sterimol/B2: 3.27882  Sterimol/B3: 4.56012
  Sterimol/B4: 9.6015  Sterimol/L: 15.4721 
 
 Surface and Volume Properties
  Accessible surface: 585.05  Positive charged surface: 326.687  Negative charged surface: 258.363  Volume: 324.125
  Hydrophobic surface: 548.945  Hydrophilic surface: 36.105
 
 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


MMs02387635
NCID-ZINC04429658