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PUBCHEM-ZINC06345137

 MMsINC code: MMs03678626
Type: Neutral
Formula: C19H23N3O3
SMILES:   OCC(NC(=O)c1c2c(ncc1)cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H23N3O3/c23-12-17(19(25)21-13-6-2-1-3-7-13)22-18(24)15-10-11-20-16-9-5-4-8-14(15)16/h4-5,8-11,13,17,23H,1-3,6-7,12H2,(H,21,25)(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.56072  SlogP: 1.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584928  Sterimol/B1: 2.15861  Sterimol/B2: 3.05437  Sterimol/B3: 5.65645
  Sterimol/B4: 6.10626  Sterimol/L: 18.7356 
 
 Surface and Volume Properties
  Accessible surface: 609.37  Positive charged surface: 422.379  Negative charged surface: 181.456  Volume: 330.125
  Hydrophobic surface: 486.321  Hydrophilic surface: 123.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.