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IBS-ZINC02121941

 MMsINC code: MMs01790384
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C(NCc1ccc(cc1)C)c1nc(c2[nH]c3c(c2c1)cccc3)CCc1ccccc1
InChI:   InChI=1/C28H25N3O/c1-19-11-13-21(14-12-19)18-29-28(32)26-17-23-22-9-5-6-10-24(22)31-27(23)25(30-26)16-15-20-7-3-2-4-8-20/h2-14,17,31H,15-16,18H2,1H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -6.82151  SlogP: 6.00606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335487  Sterimol/B1: 3.4296  Sterimol/B2: 3.96618  Sterimol/B3: 6.35872
  Sterimol/B4: 8.43532  Sterimol/L: 19.7994 
 
 Surface and Volume Properties
  Accessible surface: 766.127  Positive charged surface: 434.496  Negative charged surface: 321.036  Volume: 424.125
  Hydrophobic surface: 692.545  Hydrophilic surface: 73.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.