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AURORAFEINCHEMIE-ZINC04363587

 MMsINC code: MMs00469637
Type: Neutral
Formula: C24H32ClN2O2+
SMILES:   Clc1ccc(cc1)-c1[n+]2c(n(c1)CC(OC1CC(CCC1C(C)C)C)=O)CCC2
InChI:   InChI=1/C24H32ClN2O2/c1-16(2)20-11-6-17(3)13-22(20)29-24(28)15-26-14-21(27-12-4-5-23(26)27)18-7-9-19(25)10-8-18/h7-10,14,16-17,20,22H,4-6,11-13,15H2,1-3H3/q+1/t17-,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.985 g/mol  logS: -6.7264  SlogP: 5.57897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0879746  Sterimol/B1: 2.28586  Sterimol/B2: 4.4702  Sterimol/B3: 6.59988
  Sterimol/B4: 7.05559  Sterimol/L: 18.0891 
 
 Surface and Volume Properties
  Accessible surface: 704.399  Positive charged surface: 467.651  Negative charged surface: 236.748  Volume: 415
  Hydrophobic surface: 596.514  Hydrophilic surface: 107.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.