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PUBCHEM-ZINC05249709

 MMsINC code: MMs03228121
Type: Neutral
Formula: C18H23N3O2
SMILES:   O=C(CN1CCC(CC1)C(=O)N)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C18H23N3O2/c1-12-17(14-5-3-4-6-15(14)20(12)2)16(22)11-21-9-7-13(8-10-21)18(19)23/h3-6,13H,7-11H2,1-2H3,(H2,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -2.6724  SlogP: 2.22592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371129  Sterimol/B1: 1.99832  Sterimol/B2: 2.9644  Sterimol/B3: 3.4728
  Sterimol/B4: 8.53135  Sterimol/L: 16.452 
 
 Surface and Volume Properties
  Accessible surface: 565.029  Positive charged surface: 392.787  Negative charged surface: 166.707  Volume: 311
  Hydrophobic surface: 439.325  Hydrophilic surface: 125.704
 
 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


MMs03228122
PUBCHEM-ZINC05249709