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ENAMINE-ZINC06566914

 MMsINC code: MMs01675888
Type: Neutral
Formula: C24H17N5O
SMILES:   O(Cc1n[nH]c(c1-c1ccccc1)-c1[nH]c2c(n1)cccc2)c1ccccc1C#N
InChI:   InChI=1/C24H17N5O/c25-14-17-10-4-7-13-21(17)30-15-20-22(16-8-2-1-3-9-16)23(29-28-20)24-26-18-11-5-6-12-19(18)27-24/h1-13H,15H2,(H,26,27)(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.434 g/mol  logS: -7.64359  SlogP: 5.33708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844901  Sterimol/B1: 2.55788  Sterimol/B2: 3.80146  Sterimol/B3: 5.78906
  Sterimol/B4: 8.42721  Sterimol/L: 19.106 
 
 Surface and Volume Properties
  Accessible surface: 667.407  Positive charged surface: 372.001  Negative charged surface: 295.407  Volume: 374.625
  Hydrophobic surface: 511.416  Hydrophilic surface: 155.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.