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IBS-ZINC02233531

 MMsINC code: MMs01811055
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CCN(CC1)c1nc(c2c(CCC2)c1C#N)CC(C)C)c1ccccc1
InChI:   InChI=1/C24H28N4O/c1-17(2)15-22-20-10-6-9-19(20)21(16-25)23(26-22)27-11-13-28(14-12-27)24(29)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.29283  SlogP: 3.60279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112367  Sterimol/B1: 3.21737  Sterimol/B2: 3.44369  Sterimol/B3: 5.4399
  Sterimol/B4: 9.16697  Sterimol/L: 16.7715 
 
 Surface and Volume Properties
  Accessible surface: 675.158  Positive charged surface: 446.875  Negative charged surface: 228.282  Volume: 395.375
  Hydrophobic surface: 536.931  Hydrophilic surface: 138.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.