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IBS-ZINC06662012

 MMsINC code: MMs01962379
Type: Ionized
Formula: C24H29N4O+
SMILES:   O=C1NC(=NC(=C1)C(C)C)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H28N4O/c1-18(2)21-17-22(29)26-24(25-21)28-15-13-27(14-16-28)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,23H,13-16H2,1-2H3,(H,25,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -4.66967  SlogP: 2.0977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105235  Sterimol/B1: 2.58193  Sterimol/B2: 5.0856  Sterimol/B3: 5.64841
  Sterimol/B4: 7.28926  Sterimol/L: 16.211 
 
 Surface and Volume Properties
  Accessible surface: 690.959  Positive charged surface: 462.469  Negative charged surface: 228.49  Volume: 408
  Hydrophobic surface: 551.751  Hydrophilic surface: 139.208
 
 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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MMs01962378
IBS-ZINC06662012