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PUBCHEM-ZINC05528427

 MMsINC code: MMs03298828
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C1N(CCN2CCCC2)C(=O)C2C1CCc1[nH]c3c(c12)cccc3
InChI:   InChI=1/C20H23N3O2/c24-19-14-7-8-16-17(13-5-1-2-6-15(13)21-16)18(14)20(25)23(19)12-11-22-9-3-4-10-22/h1-2,5-6,14,18,21H,3-4,7-12H2/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -2.93241  SlogP: 2.27847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420935  Sterimol/B1: 2.5423  Sterimol/B2: 3.31849  Sterimol/B3: 3.41877
  Sterimol/B4: 8.47953  Sterimol/L: 17.1277 
 
 Surface and Volume Properties
  Accessible surface: 583.518  Positive charged surface: 416.553  Negative charged surface: 161.401  Volume: 328.375
  Hydrophobic surface: 500.626  Hydrophilic surface: 82.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03298829
PUBCHEM-ZINC05528427