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PUBCHEM-ZINC00732710

 MMsINC code: MMs02734060
Type: Neutral
Formula: C24H19N5O2
SMILES:   O(C)c1ccc(-n2nc(cc2NC(=O)Nc2cc(ccc2)C#N)-c2ccccc2)cc1
InChI:   InChI=1/C24H19N5O2/c1-31-21-12-10-20(11-13-21)29-23(15-22(28-29)18-7-3-2-4-8-18)27-24(30)26-19-9-5-6-17(14-19)16-25/h2-15H,1H3,(H2,26,27,30)

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Potential Energy
Epot(MMFF94)=129.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.449 g/mol  logS: -6.51371  SlogP: 5.06358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346314  Sterimol/B1: 2.13111  Sterimol/B2: 3.34458  Sterimol/B3: 3.63501
  Sterimol/B4: 13.6599  Sterimol/L: 16.8478 
 
 Surface and Volume Properties
  Accessible surface: 714.113  Positive charged surface: 403.597  Negative charged surface: 310.516  Volume: 392.75
  Hydrophobic surface: 563.367  Hydrophilic surface: 150.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.