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CHEMDIV-ZINC00752884

 MMsINC code: MMs00858455
Type: Neutral
Formula: C24H21N3O2
SMILES:   O1c2c(OCC1CNc1nc(nc3c1cccc3)-c1ccc(cc1)C)cccc2
InChI:   InChI=1/C24H21N3O2/c1-16-10-12-17(13-11-16)23-26-20-7-3-2-6-19(20)24(27-23)25-14-18-15-28-21-8-4-5-9-22(21)29-18/h2-13,18H,14-15H2,1H3,(H,25,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -7.44566  SlogP: 4.85712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311038  Sterimol/B1: 2.38326  Sterimol/B2: 3.16843  Sterimol/B3: 3.80015
  Sterimol/B4: 11.1668  Sterimol/L: 18.9239 
 
 Surface and Volume Properties
  Accessible surface: 678.512  Positive charged surface: 405.575  Negative charged surface: 262.316  Volume: 374.25
  Hydrophobic surface: 623.831  Hydrophilic surface: 54.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.