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PUBCHEM-ZINC03739903

 MMsINC code: MMs03066086
Type: Ionized
Formula: C19H21Cl2N2O+
SMILES:   Clc1c2c([nH]c(-c3cc(OC)ccc3)c2CCCC[NH3+])c(Cl)cc1
InChI:   InChI=1/C19H20Cl2N2O/c1-24-13-6-4-5-12(11-13)18-14(7-2-3-10-22)17-15(20)8-9-16(21)19(17)23-18/h4-6,8-9,11,23H,2-3,7,10,22H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.296 g/mol  logS: -5.69446  SlogP: 4.71487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140396  Sterimol/B1: 2.47682  Sterimol/B2: 4.74688  Sterimol/B3: 5.84577
  Sterimol/B4: 9.11054  Sterimol/L: 14.8455 
 
 Surface and Volume Properties
  Accessible surface: 631.876  Positive charged surface: 404.677  Negative charged surface: 222.344  Volume: 343.375
  Hydrophobic surface: 525.213  Hydrophilic surface: 106.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03066085
PUBCHEM-ZINC03739903