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ENAMINE-ZINC03282719

 MMsINC code: MMs01348909
Type: Neutral
Formula: C21H21N3O3
SMILES:   O=C/1Nc2c(cc(cc2C)C)\C\1=N/OCC(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C21H21N3O3/c1-13-10-14(2)19-16(11-13)20(21(26)22-19)23-27-12-18(25)24-9-5-7-15-6-3-4-8-17(15)24/h3-4,6,8,10-11H,5,7,9,12H2,1-2H3,(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -5.17874  SlogP: 2.95561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928637  Sterimol/B1: 2.19189  Sterimol/B2: 2.85572  Sterimol/B3: 3.11688
  Sterimol/B4: 7.97813  Sterimol/L: 18.8854 
 
 Surface and Volume Properties
  Accessible surface: 640.409  Positive charged surface: 417.568  Negative charged surface: 222.84  Volume: 349.125
  Hydrophobic surface: 527.574  Hydrophilic surface: 112.835
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.