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ENAMINE-ZINC03272262

 MMsINC code: MMs01343249
Type: Neutral
Formula: C27H26N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1c(cc(cc1C)C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C27H26N2O2/c1-16-12-19(4)25(20(5)13-16)28-15-24-22-8-6-7-9-23(22)26(30)29(27(24)31)21-11-10-17(2)18(3)14-21/h6-15,28H,1-5H3/b24-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.37425  SlogP: 5.8687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847036  Sterimol/B1: 2.4724  Sterimol/B2: 3.28775  Sterimol/B3: 5.04714
  Sterimol/B4: 10.9312  Sterimol/L: 17.9611 
 
 Surface and Volume Properties
  Accessible surface: 712.463  Positive charged surface: 414.219  Negative charged surface: 298.244  Volume: 413.375
  Hydrophobic surface: 665.401  Hydrophilic surface: 47.062
 
 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: 1
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Ions/Tautomers related molecules


MMs01343250
ENAMINE-ZINC03272262