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IBS-ZINC06624616

 MMsINC code: MMs01958746
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NCCCCCC)-c2c1cccc2
InChI:   InChI=1/C25H23N3O2/c1-2-3-4-9-14-26-24(29)20-15-19-16-10-7-8-13-21(16)28-23(19)22(27-20)17-11-5-6-12-18(17)25(28)30/h5-8,10-13,15H,2-4,9,14H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -7.43591  SlogP: 5.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00667736  Sterimol/B1: 2.37501  Sterimol/B2: 2.37675  Sterimol/B3: 6.33027
  Sterimol/B4: 6.85834  Sterimol/L: 21.3061 
 
 Surface and Volume Properties
  Accessible surface: 698.775  Positive charged surface: 422.635  Negative charged surface: 257.663  Volume: 392
  Hydrophobic surface: 579.611  Hydrophilic surface: 119.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.