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CHEMBRIDGE-ZINC04842731

 MMsINC code: MMs00800082
Type: Ionized
Formula: C19H30ClN2O2+
SMILES:   Clc1ccc(OC(C(=O)NC2CC([NH2+]C(C2)(C)C)(C)C)C)cc1C
InChI:   InChI=1/C19H29ClN2O2/c1-12-9-15(7-8-16(12)20)24-13(2)17(23)21-14-10-18(3,4)22-19(5,6)11-14/h7-9,13-14,22H,10-11H2,1-6H3,(H,21,23)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.914 g/mol  logS: -4.43357  SlogP: 2.81492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710914  Sterimol/B1: 2.96605  Sterimol/B2: 3.16244  Sterimol/B3: 4.5689
  Sterimol/B4: 6.38185  Sterimol/L: 18.2257 
 
 Surface and Volume Properties
  Accessible surface: 643.815  Positive charged surface: 407.688  Negative charged surface: 236.127  Volume: 362.25
  Hydrophobic surface: 512.26  Hydrophilic surface: 131.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00800081
CHEMBRIDGE-ZINC04842731