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IBS-ZINC02277552

 MMsINC code: MMs01822168
Type: Neutral
Formula: C24H25N4O+
SMILES:   OCCCCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(C)c1Cc1ccccc1
InChI:   InChI=1/C24H24N4O/c1-17-19(15-18-9-3-2-4-10-18)23(26-13-7-8-14-29)28-22-12-6-5-11-21(22)27-24(28)20(17)16-25/h2-6,9-12,29H,7-8,13-15H2,1H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.491 g/mol  logS: -6.33488  SlogP: 3.86187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290728  Sterimol/B1: 3.2524  Sterimol/B2: 5.50816  Sterimol/B3: 6.61567
  Sterimol/B4: 7.6328  Sterimol/L: 14.4605 
 
 Surface and Volume Properties
  Accessible surface: 652.329  Positive charged surface: 411.933  Negative charged surface: 240.396  Volume: 386
  Hydrophobic surface: 483.005  Hydrophilic surface: 169.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.