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CHEMDIV-ZINC07007373

 MMsINC code: MMs01071995
Type: Neutral
Formula: C17H23N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C17H23N3O2/c1-12-13(2)19-16-4-3-14(11-15(12)16)17(21)18-5-6-20-7-9-22-10-8-20/h3-4,11,19H,5-10H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.48414  SlogP: 1.84674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181902  Sterimol/B1: 1.99274  Sterimol/B2: 2.72552  Sterimol/B3: 3.54994
  Sterimol/B4: 6.65887  Sterimol/L: 18.8931 
 
 Surface and Volume Properties
  Accessible surface: 580.709  Positive charged surface: 420.958  Negative charged surface: 153.946  Volume: 303.5
  Hydrophobic surface: 492.193  Hydrophilic surface: 88.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01071996
CHEMDIV-ZINC07007373