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ENAMINE-ZINC03300512

 MMsINC code: MMs01358291
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C22H21N3O4/c23-13-12-20(26)24-17-10-8-16(9-11-17)22(28)29-14-21(27)25-19-7-3-5-15-4-1-2-6-18(15)19/h1-2,4,6,8-11,19H,3,5,7,12,14H2,(H,24,26)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.06932  SlogP: 2.98485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032266  Sterimol/B1: 2.44984  Sterimol/B2: 2.83887  Sterimol/B3: 4.63829
  Sterimol/B4: 7.21489  Sterimol/L: 22.2781 
 
 Surface and Volume Properties
  Accessible surface: 685.416  Positive charged surface: 424.739  Negative charged surface: 260.677  Volume: 366
  Hydrophobic surface: 486.889  Hydrophilic surface: 198.527
 
 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.