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PHARMEK-ZINC01239927

 MMsINC code: MMs02618734
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.797 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: 0.0751442  Sterimol/B1: 2.2233  Sterimol/B2: 3.00178  Sterimol/B3: 6.2557
  Sterimol/B4: 7.97756  Sterimol/L: 18.6431 
 
 Surface and Volume Properties
  Accessible surface: 706.103  Positive charged surface: 471.277  Negative charged surface: 234.826  Volume: 413.875
  Hydrophobic surface: 599.695  Hydrophilic surface: 106.408
 
 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.