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ENAMINE-ZINC03600710

 MMsINC code: MMs01521067
Type: Neutral
Formula: C21H18N4O3
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)C#N)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C21H18N4O3/c22-12-14-5-3-8-16(11-14)23-18(26)13-25-19(27)21(24-20(25)28)10-4-7-15-6-1-2-9-17(15)21/h1-3,5-6,8-9,11H,4,7,10,13H2,(H,23,26)(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -5.05061  SlogP: 2.59185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821087  Sterimol/B1: 2.76467  Sterimol/B2: 3.51669  Sterimol/B3: 4.2357
  Sterimol/B4: 8.12292  Sterimol/L: 16.033 
 
 Surface and Volume Properties
  Accessible surface: 611.866  Positive charged surface: 356.777  Negative charged surface: 255.089  Volume: 344.75
  Hydrophobic surface: 413.925  Hydrophilic surface: 197.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.