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ASINEX-ZINC04848467

 MMsINC code: MMs00378852
Type: Neutral
Formula: C24H23N3O4
SMILES:   O1c2cc(ccc2OC1)CNc1n2c(nc1-c1cc(OC)c(OC)cc1)C=CC=C2C
InChI:   InChI=1/C24H23N3O4/c1-15-5-4-6-22-26-23(17-8-10-18(28-2)20(12-17)29-3)24(27(15)22)25-13-16-7-9-19-21(11-16)31-14-30-19/h4-12,25H,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.24854  SlogP: 5.0621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087079  Sterimol/B1: 3.21675  Sterimol/B2: 3.21847  Sterimol/B3: 4.39374
  Sterimol/B4: 11.1396  Sterimol/L: 16.3846 
 
 Surface and Volume Properties
  Accessible surface: 674.041  Positive charged surface: 459.197  Negative charged surface: 214.844  Volume: 393.25
  Hydrophobic surface: 580.514  Hydrophilic surface: 93.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.