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AURORAFEINCHEMIE-ZINC01902139

 MMsINC code: MMs00449241
Type: Ionized
Formula: C24H33ClNO+
SMILES:   Clc1ccc(cc1)C([NH2+]CCC1(CC(OCC1)(C)C)c1ccc(cc1)C)C
InChI:   InChI=1/C24H32ClNO/c1-18-5-9-21(10-6-18)24(14-16-27-23(3,4)17-24)13-15-26-19(2)20-7-11-22(25)12-8-20/h5-12,19,26H,13-17H2,1-4H3/p+1/t19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.987 g/mol  logS: -5.76611  SlogP: 5.28542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152662  Sterimol/B1: 2.18684  Sterimol/B2: 3.53432  Sterimol/B3: 4.73125
  Sterimol/B4: 11.2022  Sterimol/L: 16.8658 
 
 Surface and Volume Properties
  Accessible surface: 695.204  Positive charged surface: 433.207  Negative charged surface: 261.997  Volume: 415.125
  Hydrophobic surface: 624.096  Hydrophilic surface: 71.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00449240
AURORAFEINCHEMIE-ZINC01902139