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IBS-ZINC01407296

 MMsINC code: MMs01767484
Type: Neutral
Formula: C23H24N4O
SMILES:   O=C1CC(Cc2nc(ncc12)NCc1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H24N4O/c1-27(2)19-10-8-17(9-11-19)18-12-21-20(22(28)13-18)15-25-23(26-21)24-14-16-6-4-3-5-7-16/h3-11,15,18H,12-14H2,1-2H3,(H,24,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -4.6088  SlogP: 4.33377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487455  Sterimol/B1: 2.74525  Sterimol/B2: 3.07141  Sterimol/B3: 4.73721
  Sterimol/B4: 7.69835  Sterimol/L: 20.8344 
 
 Surface and Volume Properties
  Accessible surface: 679.256  Positive charged surface: 480.652  Negative charged surface: 198.604  Volume: 374.875
  Hydrophobic surface: 587.387  Hydrophilic surface: 91.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.