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PUBCHEM-ZINC05509193

 MMsINC code: MMs03291211
Type: Ionized
Formula: C21H24Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C(C)C(=O)C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C21H23Cl2NO/c1-3-4-18-20(15-7-11-17(23)12-8-15)24-19(13(2)21(18)25)14-5-9-16(22)10-6-14/h5-13,18-20,24H,3-4H2,1-2H3/p+1/t13-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.335 g/mol  logS: -6.01548  SlogP: 5.1653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133966  Sterimol/B1: 2.68919  Sterimol/B2: 3.88078  Sterimol/B3: 3.98587
  Sterimol/B4: 10.1722  Sterimol/L: 16.1302 
 
 Surface and Volume Properties
  Accessible surface: 640.706  Positive charged surface: 338.392  Negative charged surface: 302.314  Volume: 365
  Hydrophobic surface: 568.189  Hydrophilic surface: 72.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03291210
PUBCHEM-ZINC05509193