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IBS-ZINC05323125

 MMsINC code: MMs01938946
Type: Neutral
Formula: C24H21N3O
SMILES:   O(C)c1ccc(cc1)Cn1c2c(cc(cc2C)C)c2nc3c(nc12)cccc3
InChI:   InChI=1/C24H21N3O/c1-15-12-16(2)23-19(13-15)22-24(26-21-7-5-4-6-20(21)25-22)27(23)14-17-8-10-18(28-3)11-9-17/h4-13H,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.452 g/mol  logS: -6.84576  SlogP: 5.67784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140238  Sterimol/B1: 2.11961  Sterimol/B2: 2.64422  Sterimol/B3: 5.37702
  Sterimol/B4: 11.6021  Sterimol/L: 15.449 
 
 Surface and Volume Properties
  Accessible surface: 620.497  Positive charged surface: 385.745  Negative charged surface: 229.24  Volume: 365.625
  Hydrophobic surface: 565.811  Hydrophilic surface: 54.686
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.