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ENAMINE-ZINC05337434

 MMsINC code: MMs01607773
Type: Neutral
Formula: C26H24N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1c(cc(cc1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C26H24N2O2/c1-16-9-11-20(12-10-16)28-25(29)22-8-6-5-7-21(22)23(26(28)30)15-27-24-18(3)13-17(2)14-19(24)4/h5-15,27H,1-4H3/b23-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.90033  SlogP: 5.56028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801939  Sterimol/B1: 2.4377  Sterimol/B2: 3.93896  Sterimol/B3: 4.60126
  Sterimol/B4: 11.2847  Sterimol/L: 17.8599 
 
 Surface and Volume Properties
  Accessible surface: 694.201  Positive charged surface: 399.636  Negative charged surface: 294.565  Volume: 399.75
  Hydrophobic surface: 646.959  Hydrophilic surface: 47.242
 
 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


MMs01607774
ENAMINE-ZINC05337434