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AURORAFEINCHEMIE-ZINC02296073

 MMsINC code: MMs00452487
Type: Ionized
Formula: C24H31ClNO2+
SMILES:   Clc1cc(ccc1)C1[NH+](CCc2c1cc(OC)c(OC)c2)CC1CCCCC1
InChI:   InChI=1/C24H30ClNO2/c1-27-22-14-18-11-12-26(16-17-7-4-3-5-8-17)24(21(18)15-23(22)28-2)19-9-6-10-20(25)13-19/h6,9-10,13-15,17,24H,3-5,7-8,11-12,16H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.97 g/mol  logS: -6.19313  SlogP: 4.56337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115537  Sterimol/B1: 2.28741  Sterimol/B2: 4.68437  Sterimol/B3: 4.763
  Sterimol/B4: 9.27084  Sterimol/L: 16.8271 
 
 Surface and Volume Properties
  Accessible surface: 684.191  Positive charged surface: 509.253  Negative charged surface: 174.938  Volume: 406.625
  Hydrophobic surface: 662.996  Hydrophilic surface: 21.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00452486
AURORAFEINCHEMIE-ZINC02296073