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PUBCHEM-ZINC02766948

 MMsINC code: MMs02920460
Type: Neutral
Formula: C24H27N3O2
SMILES:   Oc1cc2c(cc1C(=O)N\N=C\c1ccc(N(CCC)CCC)cc1)cccc2
InChI:   InChI=1/C24H27N3O2/c1-3-13-27(14-4-2)21-11-9-18(10-12-21)17-25-26-24(29)22-15-19-7-5-6-8-20(19)16-23(22)28/h5-12,15-17,28H,3-4,13-14H2,1-2H3,(H,26,29)/b25-17+

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Potential Energy
Epot(MMFF94)=123.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.03945  SlogP: 4.9357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133228  Sterimol/B1: 2.0819  Sterimol/B2: 2.53371  Sterimol/B3: 3.71047
  Sterimol/B4: 8.71274  Sterimol/L: 21.8535 
 
 Surface and Volume Properties
  Accessible surface: 722.155  Positive charged surface: 451.936  Negative charged surface: 259.599  Volume: 398.75
  Hydrophobic surface: 553.77  Hydrophilic surface: 168.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.