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PUBCHEM-ZINC03707593

 MMsINC code: MMs03052235
Type: Neutral
Formula: C28H23N3O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCNc23)-c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C28H23N3O/c1-2-6-20(7-3-1)19-32-25-14-12-24(13-15-25)31-28-26(16-17-29-28)27(30-31)23-11-10-21-8-4-5-9-22(21)18-23/h1-15,18,29H,16-17,19H2

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Potential Energy
Epot(MMFF94)=206.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -7.92172  SlogP: 6.50587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242481  Sterimol/B1: 3.11652  Sterimol/B2: 3.66245  Sterimol/B3: 4.44279
  Sterimol/B4: 8.05887  Sterimol/L: 22.9524 
 
 Surface and Volume Properties
  Accessible surface: 751.139  Positive charged surface: 438.184  Negative charged surface: 301.049  Volume: 417.125
  Hydrophobic surface: 689.355  Hydrophilic surface: 61.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.