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CHEMBRIDGE-ZINC02322036

 MMsINC code: MMs00707181
Type: Ionized
Formula: C21H26Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(CC(O)(CCC)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C21H25Cl2NO/c1-3-12-21(25)13-19(15-4-8-17(22)9-5-15)24-20(14(21)2)16-6-10-18(23)11-7-16/h4-11,14,19-20,24-25H,3,12-13H2,1-2H3/p+1/t14-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.351 g/mol  logS: -5.93328  SlogP: 5.1012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177329  Sterimol/B1: 2.33451  Sterimol/B2: 3.42522  Sterimol/B3: 4.26874
  Sterimol/B4: 12.5656  Sterimol/L: 15.367 
 
 Surface and Volume Properties
  Accessible surface: 636.895  Positive charged surface: 334.689  Negative charged surface: 302.206  Volume: 369.25
  Hydrophobic surface: 562.254  Hydrophilic surface: 74.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00707180
CHEMBRIDGE-ZINC02322036