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PUBCHEM-ZINC03737453

 MMsINC code: MMs03064647
Type: Neutral
Formula: C28H24N2O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H24N2O/c1-2-6-19(7-3-1)18-31-23-12-13-26-25(17-23)24-14-15-29-27(28(24)30-26)22-11-10-20-8-4-5-9-21(20)16-22/h1-13,16-17,27,29-30H,14-15,18H2/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.977 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: 0.0567323  Sterimol/B1: 3.77684  Sterimol/B2: 4.30042  Sterimol/B3: 4.43786
  Sterimol/B4: 6.76077  Sterimol/L: 21.3223 
 
 Surface and Volume Properties
  Accessible surface: 709.317  Positive charged surface: 416.907  Negative charged surface: 277.172  Volume: 405.25
  Hydrophobic surface: 667.722  Hydrophilic surface: 41.595
 
 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


MMs03064648
PUBCHEM-ZINC03737453