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PUBCHEM-ZINC00826967

 MMsINC code: MMs02738978
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H21N3O/c1-28-16-21(20-10-6-7-11-22(20)28)25-26-23(17-8-4-3-5-9-17)24(27-25)18-12-14-19(29-2)15-13-18/h3-16H,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -7.69941  SlogP: 6.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028582  Sterimol/B1: 2.33234  Sterimol/B2: 3.13488  Sterimol/B3: 3.2672
  Sterimol/B4: 10.1607  Sterimol/L: 18.161 
 
 Surface and Volume Properties
  Accessible surface: 663.287  Positive charged surface: 427.864  Negative charged surface: 230.623  Volume: 381.75
  Hydrophobic surface: 616.533  Hydrophilic surface: 46.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.