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NCID-ZINC01668111

 MMsINC code: MMs02304219
Type: Ionized
Formula: C22H25Cl3N3O+
SMILES:   Clc1cc2nccc(Nc3cc(C[NH+](C(CCl)C)CCCl)c(OC)cc3)c2cc1
InChI:   InChI=1/C22H24Cl3N3O/c1-15(13-24)28(10-8-23)14-16-11-18(4-6-22(16)29-2)27-20-7-9-26-21-12-17(25)3-5-19(20)21/h3-7,9,11-12,15H,8,10,13-14H2,1-2H3,(H,26,27)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.821 g/mol  logS: -6.08324  SlogP: 5.1578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116968  Sterimol/B1: 2.03372  Sterimol/B2: 4.20943  Sterimol/B3: 5.15696
  Sterimol/B4: 8.49679  Sterimol/L: 20.432 
 
 Surface and Volume Properties
  Accessible surface: 702.43  Positive charged surface: 392.364  Negative charged surface: 305.106  Volume: 420
  Hydrophobic surface: 533.31  Hydrophilic surface: 169.12
 
 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: 0
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Parent related molecule:


MMs02304218
NCID-ZINC01668111