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NCID-ZINC05551927

 MMsINC code: MMs02474472
Type: Ionized
Formula: C26H33ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCC3C4[NH+](CCC3)CCCC4)c2cc1
InChI:   InChI=1/C26H32ClN3O/c1-31-20-10-12-23-22(17-20)26(21-11-9-19(27)16-24(21)29-23)28-13-4-6-18-7-5-15-30-14-3-2-8-25(18)30/h9-12,16-18,25H,2-8,13-15H2,1H3,(H,28,29)/p+1/t18-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.023 g/mol  logS: -6.06113  SlogP: 5.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582943  Sterimol/B1: 2.31568  Sterimol/B2: 3.64157  Sterimol/B3: 4.7621
  Sterimol/B4: 13.1029  Sterimol/L: 17.704 
 
 Surface and Volume Properties
  Accessible surface: 748.903  Positive charged surface: 534.988  Negative charged surface: 204.71  Volume: 439
  Hydrophobic surface: 675.657  Hydrophilic surface: 73.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02474471
NCID-ZINC05551927