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CHEMBRIDGE-ZINC05008709

 MMsINC code: MMs00825485
Type: Neutral
Formula: C18H21N3O3
SMILES:   O=C1N(CC(=O)N2CCN(CC2)CC(C)=C)C(=O)c2c1cccc2
InChI:   InChI=1/C18H21N3O3/c1-13(2)11-19-7-9-20(10-8-19)16(22)12-21-17(23)14-5-3-4-6-15(14)18(21)24/h3-6H,1,7-12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -2.56122  SlogP: 1.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617684  Sterimol/B1: 3.02345  Sterimol/B2: 3.57413  Sterimol/B3: 4.34098
  Sterimol/B4: 4.49827  Sterimol/L: 18.7565 
 
 Surface and Volume Properties
  Accessible surface: 587.513  Positive charged surface: 385.604  Negative charged surface: 201.908  Volume: 318.125
  Hydrophobic surface: 444.785  Hydrophilic surface: 142.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00825486
CHEMBRIDGE-ZINC05008709