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CHEMDIV-ZINC04881361

 MMsINC code: MMs00960364
Type: Neutral
Formula: C25H24N4O2
SMILES:   o1nc(c2CCc3c(-c12)cccc3)C(=O)Nc1c(n(nc1C)Cc1ccccc1C)C
InChI:   InChI=1/C25H24N4O2/c1-15-8-4-5-10-19(15)14-29-17(3)22(16(2)27-29)26-25(30)23-21-13-12-18-9-6-7-11-20(18)24(21)31-28-23/h4-11H,12-14H2,1-3H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=138.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -6.28032  SlogP: 5.1289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413644  Sterimol/B1: 3.00757  Sterimol/B2: 3.48548  Sterimol/B3: 3.89375
  Sterimol/B4: 6.82115  Sterimol/L: 20.8166 
 
 Surface and Volume Properties
  Accessible surface: 696.569  Positive charged surface: 422.775  Negative charged surface: 273.794  Volume: 399.625
  Hydrophobic surface: 615.349  Hydrophilic surface: 81.22
 
 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.