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NCID-ZINC04830964

 MMsINC code: MMs02410898
Type: Ionized
Formula: C25H26Cl2N3O2+
SMILES:   Clc1c2c(nc3c(ccc(Cl)c3)c2Nc2cc(C[NH+](CC)CC)c(O)cc2)c(OC)cc1
InChI:   InChI=1/C25H25Cl2N3O2/c1-4-30(5-2)14-15-12-17(7-10-21(15)31)28-24-18-8-6-16(26)13-20(18)29-25-22(32-3)11-9-19(27)23(24)25/h6-13,31H,4-5,14H2,1-3H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.408 g/mol  logS: -7.09891  SlogP: 5.8437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451149  Sterimol/B1: 3.64551  Sterimol/B2: 3.73692  Sterimol/B3: 5.84929
  Sterimol/B4: 7.7751  Sterimol/L: 20.2268 
 
 Surface and Volume Properties
  Accessible surface: 746.123  Positive charged surface: 459.204  Negative charged surface: 279.107  Volume: 439.375
  Hydrophobic surface: 625.124  Hydrophilic surface: 120.999
 
 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: 0
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Parent related molecule:


MMs02410897
NCID-ZINC04830964