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NCID-ZINC04366191

 MMsINC code: MMs02384212
Type: Ionized
Formula: C25H27ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(C[NH+](CC)CC)c(O)cc3)c2cc1
InChI:   InChI=1/C25H26ClN3O2/c1-4-29(5-2)15-16-12-18(7-11-24(16)30)27-25-20-9-6-17(26)13-23(20)28-22-10-8-19(31-3)14-21(22)25/h6-14,30H,4-5,15H2,1-3H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.963 g/mol  logS: -6.36462  SlogP: 5.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665442  Sterimol/B1: 4.04948  Sterimol/B2: 4.63104  Sterimol/B3: 6.14125
  Sterimol/B4: 9.59496  Sterimol/L: 17.825 
 
 Surface and Volume Properties
  Accessible surface: 741.131  Positive charged surface: 475.925  Negative charged surface: 258.6  Volume: 427.75
  Hydrophobic surface: 604.461  Hydrophilic surface: 136.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02384211
NCID-ZINC04366191