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CHEMDIV-ZINC03013774

 MMsINC code: MMs00902081
Type: Neutral
Formula: C28H24N2O2
SMILES:   o1c2c(nc1-c1cc(NCc3cc(ccc3O)Cc3ccccc3)c(cc1)C)cccc2
InChI:   InChI=1/C28H24N2O2/c1-19-11-13-22(28-30-24-9-5-6-10-27(24)32-28)17-25(19)29-18-23-16-21(12-14-26(23)31)15-20-7-3-2-4-8-20/h2-14,16-17,29,31H,15,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -8.17981  SlogP: 6.97809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492177  Sterimol/B1: 2.37419  Sterimol/B2: 2.88273  Sterimol/B3: 5.2254
  Sterimol/B4: 11.2041  Sterimol/L: 19.4567 
 
 Surface and Volume Properties
  Accessible surface: 746.031  Positive charged surface: 434.463  Negative charged surface: 311.569  Volume: 421.875
  Hydrophobic surface: 662.036  Hydrophilic surface: 83.995
 
 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.