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PUBCHEM-ZINC03349220

 MMsINC code: MMs03012151
Type: Neutral
Formula: C24H21N3O
SMILES:   O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3O/c1-2-27-22-10-6-4-8-19(22)20-14-17(11-12-23(20)27)26-24(28)13-16-15-25-21-9-5-3-7-18(16)21/h3-12,14-15,25H,2,13H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.452 g/mol  logS: -6.06404  SlogP: 5.74327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801429  Sterimol/B1: 3.63707  Sterimol/B2: 4.33607  Sterimol/B3: 4.7031
  Sterimol/B4: 7.63438  Sterimol/L: 17.387 
 
 Surface and Volume Properties
  Accessible surface: 653.443  Positive charged surface: 382.896  Negative charged surface: 255.868  Volume: 365.5
  Hydrophobic surface: 549.823  Hydrophilic surface: 103.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.