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CHEMDIV-ZINC06858140

 MMsINC code: MMs01047671
Type: Ionized
Formula: C26H34N3O+
SMILES:   O=C(NCCC[NH+]1CCCC1)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C26H33N3O/c1-21-9-11-22(12-10-21)19-29-20-23(24-7-2-3-8-25(24)29)13-14-26(30)27-15-6-18-28-16-4-5-17-28/h2-3,7-12,20H,4-6,13-19H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.578 g/mol  logS: -4.52778  SlogP: 3.38199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346942  Sterimol/B1: 2.4711  Sterimol/B2: 2.55396  Sterimol/B3: 5.33169
  Sterimol/B4: 9.07142  Sterimol/L: 23.3079 
 
 Surface and Volume Properties
  Accessible surface: 782.237  Positive charged surface: 569.616  Negative charged surface: 207.326  Volume: 439.125
  Hydrophobic surface: 692.497  Hydrophilic surface: 89.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01047670
CHEMDIV-ZINC06858140