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CHEMDIV-ZINC06917901

MMsINC code: MMs01062078

Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C25H30N4O/c1-3-21-22(4-2)28-24-16-19(10-11-23(24)27-21)25(30)26-20-12-14-29(15-13-20)17-18-8-6-5-7-9-18/h5-11,16,20H,3-4,12-15,17H2,1-2H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -4.05431  SlogP: 2.99824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363116  Sterimol/B1: 3.83995  Sterimol/B2: 4.11891  Sterimol/B3: 4.33829
  Sterimol/B4: 6.57047  Sterimol/L: 21.5608 
 
 Surface and Volume Properties
  Accessible surface: 745.093  Positive charged surface: 512.554  Negative charged surface: 232.54  Volume: 421.5
  Hydrophobic surface: 613.931  Hydrophilic surface: 131.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01062077
CHEMDIV-ZINC06917901