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CHEMBLOCK-ZINC04575262

 MMsINC code: MMs00557777
Type: Neutral
Formula: C25H17N3O2
SMILES:   O(C(=O)c1n-2c(C(=Cc3c-2cccc3)c2nc3c(cc2)cccc3)c(c1)C#N)CC
InChI:   InChI=1/C25H17N3O2/c1-2-30-25(29)23-14-18(15-26)24-19(13-17-8-4-6-10-22(17)28(23)24)21-12-11-16-7-3-5-9-20(16)27-21/h3-14H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.43 g/mol  logS: -6.03241  SlogP: 4.79347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564875  Sterimol/B1: 2.84954  Sterimol/B2: 4.09975  Sterimol/B3: 4.99475
  Sterimol/B4: 6.89109  Sterimol/L: 18.6944 
 
 Surface and Volume Properties
  Accessible surface: 635.188  Positive charged surface: 338.675  Negative charged surface: 293.392  Volume: 373.125
  Hydrophobic surface: 506.562  Hydrophilic surface: 128.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.