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PUBCHEM-ZINC05807593

 MMsINC code: MMs03393764
Type: Ionized
Formula: C25H35ClN3O+
SMILES:   Clc1ccc2c(nc3c(cc(OC)cc3C)c2NC(CCC[NH+](CC)CC)C)c1C
InChI:   InChI=1/C25H34ClN3O/c1-7-29(8-2)13-9-10-17(4)27-25-20-11-12-22(26)18(5)24(20)28-23-16(3)14-19(30-6)15-21(23)25/h11-12,14-15,17H,7-10,13H2,1-6H3,(H,27,28)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.028 g/mol  logS: -5.98084  SlogP: 5.17214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858504  Sterimol/B1: 2.18447  Sterimol/B2: 4.31095  Sterimol/B3: 7.02674
  Sterimol/B4: 8.54814  Sterimol/L: 17.0712 
 
 Surface and Volume Properties
  Accessible surface: 733.695  Positive charged surface: 509.355  Negative charged surface: 216.48  Volume: 449.25
  Hydrophobic surface: 635.997  Hydrophilic surface: 97.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03393763
PUBCHEM-ZINC05807593