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NCID-ZINC01683591

 MMsINC code: MMs02317233
Type: Ionized
Formula: C26H34ClN2O2+
SMILES:   Clc1cc2nc(cc(c2cc1)C(O)C[NH+](CCCC)CCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C26H33ClN2O2/c1-4-6-14-29(15-7-5-2)18-26(30)23-17-24(19-8-11-21(31-3)12-9-19)28-25-16-20(27)10-13-22(23)25/h8-13,16-17,26,30H,4-7,14-15,18H2,1-3H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.023 g/mol  logS: -6.88619  SlogP: 5.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851953  Sterimol/B1: 2.38914  Sterimol/B2: 2.99809  Sterimol/B3: 5.63734
  Sterimol/B4: 14.3389  Sterimol/L: 19.3513 
 
 Surface and Volume Properties
  Accessible surface: 795.191  Positive charged surface: 534.046  Negative charged surface: 252.446  Volume: 457.875
  Hydrophobic surface: 687.898  Hydrophilic surface: 107.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02317232
NCID-ZINC01683591