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PUBCHEM-ZINC03736362

 MMsINC code: MMs03063857
Type: Neutral
Formula: C28H24N2O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H24N2O/c1-2-7-19(8-3-1)18-31-21-13-14-26-25(17-21)24-15-16-29-27(28(24)30-26)23-12-6-10-20-9-4-5-11-22(20)23/h1-14,17,27,29-30H,15-16,18H2/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.513 g/mol  logS: -7.21613  SlogP: 6.49707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705535  Sterimol/B1: 4.54412  Sterimol/B2: 4.55279  Sterimol/B3: 5.27381
  Sterimol/B4: 6.08462  Sterimol/L: 19.878 
 
 Surface and Volume Properties
  Accessible surface: 691.615  Positive charged surface: 410.041  Negative charged surface: 268.708  Volume: 408.75
  Hydrophobic surface: 660.004  Hydrophilic surface: 31.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063858
PUBCHEM-ZINC03736362