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CHEMBRIDGE-ZINC05010340

 MMsINC code: MMs00826108
Type: Ionized
Formula: C24H31ClNO2+
SMILES:   Clc1cc(ccc1)C1[NH+](CCc2c1cc(OC)c(OC)c2)C1CCC(CC1)C
InChI:   InChI=1/C24H30ClNO2/c1-16-7-9-20(10-8-16)26-12-11-17-14-22(27-2)23(28-3)15-21(17)24(26)18-5-4-6-19(25)13-18/h4-6,13-16,20,24H,7-12H2,1-3H3/p+1/t16-,20+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.97 g/mol  logS: -6.00512  SlogP: 4.56177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134008  Sterimol/B1: 3.42177  Sterimol/B2: 3.55091  Sterimol/B3: 6.33452
  Sterimol/B4: 8.7989  Sterimol/L: 16.1187 
 
 Surface and Volume Properties
  Accessible surface: 681.983  Positive charged surface: 493.265  Negative charged surface: 188.718  Volume: 407
  Hydrophobic surface: 644.347  Hydrophilic surface: 37.636
 
 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:


MMs00826107
CHEMBRIDGE-ZINC05010340