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PUBCHEM-ZINC05581667

 MMsINC code: MMs03313528
Type: Neutral
Formula: C28H18N2O2
SMILES:   O=C1c2c(c3c4c(n(c3c3n(c5c(c23)cccc5)C)C)cccc4)C(=O)c2c1cccc2
InChI:   InChI=1/C28H18N2O2/c1-29-19-13-7-5-11-17(19)21-23-24(28(32)16-10-4-3-9-15(16)27(23)31)22-18-12-6-8-14-20(18)30(2)26(22)25(21)29/h3-14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.464 g/mol  logS: -7.94618  SlogP: 6.4702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348607  Sterimol/B1: 2.57408  Sterimol/B2: 4.01409  Sterimol/B3: 5.55909
  Sterimol/B4: 9.82797  Sterimol/L: 14.4278 
 
 Surface and Volume Properties
  Accessible surface: 619.557  Positive charged surface: 334.865  Negative charged surface: 263.435  Volume: 390.625
  Hydrophobic surface: 572.663  Hydrophilic surface: 46.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.