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CHEMBRIDGE-ZINC04652805

 MMsINC code: MMs00774558
Type: Ionized
Formula: C20H24Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C(C)C(O)(C)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C20H23Cl2NO/c1-12-18(14-4-8-16(21)9-5-14)23-19(13(2)20(12,3)24)15-6-10-17(22)11-7-15/h4-13,18-19,23-24H,1-3H3/p+1/t12-,13-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.324 g/mol  logS: -5.41806  SlogP: 4.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176074  Sterimol/B1: 3.50646  Sterimol/B2: 3.57553  Sterimol/B3: 4.14355
  Sterimol/B4: 7.88894  Sterimol/L: 16.4083 
 
 Surface and Volume Properties
  Accessible surface: 598.269  Positive charged surface: 304.306  Negative charged surface: 293.963  Volume: 353.625
  Hydrophobic surface: 516.03  Hydrophilic surface: 82.239
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00774557
CHEMBRIDGE-ZINC04652805