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CHEMDIV-ZINC07007403

 MMsINC code: MMs01072019
Type: Ionized
Formula: C25H34N4O+2
SMILES:   O=C(NCCC[NH+]1CC[NH+](CC1)Cc1ccccc1)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C25H32N4O/c1-19-20(2)27-24-10-9-22(17-23(19)24)25(30)26-11-6-12-28-13-15-29(16-14-28)18-21-7-4-3-5-8-21/h3-5,7-10,17,27H,6,11-16,18H2,1-2H3,(H,26,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.574 g/mol  logS: -4.16028  SlogP: 1.15464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477817  Sterimol/B1: 2.36244  Sterimol/B2: 4.35766  Sterimol/B3: 6.02302
  Sterimol/B4: 7.81956  Sterimol/L: 21.0805 
 
 Surface and Volume Properties
  Accessible surface: 769.674  Positive charged surface: 547.701  Negative charged surface: 215.717  Volume: 434
  Hydrophobic surface: 653.837  Hydrophilic surface: 115.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01072018
CHEMDIV-ZINC07007403