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CHEMDIV-ZINC03046023

 MMsINC code: MMs00907727
Type: Ionized
Formula: C26H32N3O+
SMILES:   O=C(NCCC[NH+]1CCCCC1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C26H31N3O/c1-19-11-12-21(17-20(19)2)25-18-23(22-9-4-5-10-24(22)28-25)26(30)27-13-8-16-29-14-6-3-7-15-29/h4-5,9-12,17-18H,3,6-8,13-16H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.29199  SlogP: 3.70734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232802  Sterimol/B1: 2.34064  Sterimol/B2: 3.00375  Sterimol/B3: 3.90685
  Sterimol/B4: 12.2537  Sterimol/L: 19.6285 
 
 Surface and Volume Properties
  Accessible surface: 752.27  Positive charged surface: 517.543  Negative charged surface: 226.463  Volume: 427.125
  Hydrophobic surface: 672.652  Hydrophilic surface: 79.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00907726
CHEMDIV-ZINC03046023