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PUBCHEM-ZINC00975049

 MMsINC code: MMs02747373
Type: Neutral
Formula: C24H27N3O2
SMILES:   Oc1cc2CCC3C4CC\C(=N\NC(=O)c5cccnc5)\C4(CCC3c2cc1)C
InChI:   InChI=1/C24H27N3O2/c1-24-11-10-19-18-7-5-17(28)13-15(18)4-6-20(19)21(24)8-9-22(24)26-27-23(29)16-3-2-12-25-14-16/h2-3,5,7,12-14,19-21,28H,4,6,8-11H2,1H3,(H,27,29)/b26-22-/t19-,20-,21+,24-/m0/s1

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Potential Energy
Epot(MMFF94)=150.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.0016  SlogP: 4.42927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109555  Sterimol/B1: 2.54152  Sterimol/B2: 2.86216  Sterimol/B3: 5.53283
  Sterimol/B4: 9.01378  Sterimol/L: 16.1698 
 
 Surface and Volume Properties
  Accessible surface: 629.198  Positive charged surface: 411.683  Negative charged surface: 217.515  Volume: 379.5
  Hydrophobic surface: 492.409  Hydrophilic surface: 136.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.