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PUBCHEM-ZINC03056152

 MMsINC code: MMs02987229
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(NCCC[NH+]1CCCC1)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C25H30N4O/c1-18-10-11-22(19(2)16-18)27-24-17-21(20-8-3-4-9-23(20)28-24)25(30)26-12-7-15-29-13-5-6-14-29/h3-4,8-11,16-17H,5-7,12-15H2,1-2H3,(H,26,30)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -5.31317  SlogP: 3.39384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224883  Sterimol/B1: 3.32095  Sterimol/B2: 3.33262  Sterimol/B3: 3.73519
  Sterimol/B4: 9.89505  Sterimol/L: 20.746 
 
 Surface and Volume Properties
  Accessible surface: 752.843  Positive charged surface: 526.698  Negative charged surface: 221.633  Volume: 422.25
  Hydrophobic surface: 662.742  Hydrophilic surface: 90.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02987228
PUBCHEM-ZINC03056152