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CHEMDIV-ZINC03046098

 MMsINC code: MMs00907747
Type: Ionized
Formula: C26H32N3O+
SMILES:   O=C(NCC[NH+]1CCCCCC1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C26H31N3O/c1-19-11-12-21(17-20(19)2)25-18-23(22-9-5-6-10-24(22)28-25)26(30)27-13-16-29-14-7-3-4-8-15-29/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1117 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: 0.0474597  Sterimol/B1: 2.34975  Sterimol/B2: 3.37055  Sterimol/B3: 4.60534
  Sterimol/B4: 11.5872  Sterimol/L: 19.7415 
 
 Surface and Volume Properties
  Accessible surface: 738.563  Positive charged surface: 504.931  Negative charged surface: 223.56  Volume: 427
  Hydrophobic surface: 667.113  Hydrophilic surface: 71.45
 
 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:


MMs00907746
CHEMDIV-ZINC03046098