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CHEMDIV-ZINC07007400

 MMsINC code: MMs01072017
Type: Ionized
Formula: C26H34N3O+
SMILES:   O=C(NCCC[NH+]1CCC(CC1)Cc1ccccc1)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C26H33N3O/c1-19-20(2)28-25-10-9-23(18-24(19)25)26(30)27-13-6-14-29-15-11-22(12-16-29)17-21-7-4-3-5-8-21/h3-5,7-10,18,22,28H,6,11-17H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.578 g/mol  logS: -5.14157  SlogP: 3.44221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477008  Sterimol/B1: 2.26202  Sterimol/B2: 4.55242  Sterimol/B3: 6.38682
  Sterimol/B4: 7.32751  Sterimol/L: 21.6682 
 
 Surface and Volume Properties
  Accessible surface: 771.55  Positive charged surface: 535.154  Negative charged surface: 230.721  Volume: 432.625
  Hydrophobic surface: 675.473  Hydrophilic surface: 96.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01072016
CHEMDIV-ZINC07007400