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PUBCHEM-ZINC03740421

 MMsINC code: MMs03066319
Type: Ionized
Formula: C22H22Cl2N3O+
SMILES:   Clc1c2c([nH]c(-c3nc4c(cccc4)c(OC)c3)c2CCCC[NH3+])c(Cl)cc1
InChI:   InChI=1/C22H21Cl2N3O/c1-28-19-12-18(26-17-8-3-2-6-13(17)19)21-14(7-4-5-11-25)20-15(23)9-10-16(24)22(20)27-21/h2-3,6,8-10,12,27H,4-5,7,11,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.344 g/mol  logS: -6.2518  SlogP: 5.26307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932458  Sterimol/B1: 2.37148  Sterimol/B2: 2.58228  Sterimol/B3: 5.17538
  Sterimol/B4: 11.8343  Sterimol/L: 15.7268 
 
 Surface and Volume Properties
  Accessible surface: 664.332  Positive charged surface: 407.148  Negative charged surface: 247.522  Volume: 385.5
  Hydrophobic surface: 553.962  Hydrophilic surface: 110.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03066318
PUBCHEM-ZINC03740421