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ENAMINE-ZINC03272241

 MMsINC code: MMs01343236
Type: Neutral
Formula: C26H22N2O3
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1ccc(cc1)C(=O)C)c1cc(C)c(cc1)
C
InChI:   InChI=1/C26H22N2O3/c1-16-8-13-21(14-17(16)2)28-25(30)23-7-5-4-6-22(23)24(26(28)31)15-27-20-11-9-19(10-12-20)18(3)29/h4-15,27H,1-3H3/b24-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -6.89166  SlogP: 5.14604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391318  Sterimol/B1: 2.42648  Sterimol/B2: 3.38093  Sterimol/B3: 4.5095
  Sterimol/B4: 11.0671  Sterimol/L: 19.023 
 
 Surface and Volume Properties
  Accessible surface: 687.753  Positive charged surface: 365.114  Negative charged surface: 322.639  Volume: 395.375
  Hydrophobic surface: 592.466  Hydrophilic surface: 95.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01343237
ENAMINE-ZINC03272241