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PUBCHEM-ZINC03737452

 MMsINC code: MMs03064645
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.433 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: 0.0554982  Sterimol/B1: 3.80681  Sterimol/B2: 4.37995  Sterimol/B3: 4.42941
  Sterimol/B4: 6.71907  Sterimol/L: 21.3114 
 
 Surface and Volume Properties
  Accessible surface: 714.99  Positive charged surface: 431.249  Negative charged surface: 269.036  Volume: 404.625
  Hydrophobic surface: 668.901  Hydrophilic surface: 46.089
 
 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


MMs03064646
PUBCHEM-ZINC03737452