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ENAMINE-ZINC05216113

 MMsINC code: MMs01600256
Type: Neutral
Formula: C24H21N3O3
SMILES:   O(CC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1C#N
InChI:   InChI=1/C24H21N3O3/c1-17(18-9-3-2-4-10-18)26-24(29)20-12-6-7-13-21(20)27-23(28)16-30-22-14-8-5-11-19(22)15-25/h2-14,17H,16H2,1H3,(H,26,29)(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.02386  SlogP: 4.16228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541618  Sterimol/B1: 2.03982  Sterimol/B2: 3.64606  Sterimol/B3: 6.6555
  Sterimol/B4: 8.38274  Sterimol/L: 19.7159 
 
 Surface and Volume Properties
  Accessible surface: 712.933  Positive charged surface: 391.042  Negative charged surface: 321.892  Volume: 389
  Hydrophobic surface: 556.41  Hydrophilic surface: 156.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.