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CHEMBRIDGE-ZINC04898315

 MMsINC code: MMs00809560
Type: Ionized
Formula: C19H21Cl2N2O+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C(C)C(=NO)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C19H20Cl2N2O/c1-11-17(23-24)12(2)19(14-5-9-16(21)10-6-14)22-18(11)13-3-7-15(20)8-4-13/h3-12,18-19,22,24H,1-2H3/p+1/b23-17-/t11-,12+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.296 g/mol  logS: -4.80026  SlogP: 4.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238804  Sterimol/B1: 2.56657  Sterimol/B2: 3.03776  Sterimol/B3: 4.94294
  Sterimol/B4: 7.91284  Sterimol/L: 15.4378 
 
 Surface and Volume Properties
  Accessible surface: 596.457  Positive charged surface: 311.364  Negative charged surface: 285.093  Volume: 342.5
  Hydrophobic surface: 492.792  Hydrophilic surface: 103.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00809559
CHEMBRIDGE-ZINC04898315