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CHEMDIV-ZINC06858008

 MMsINC code: MMs01047585
Type: Neutral
Formula: C19H27N3O2
SMILES:   O1CCN(CC1)CCNC(=O)CCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C19H27N3O2/c1-2-22-15-16(17-5-3-4-6-18(17)22)7-8-19(23)20-9-10-21-11-13-24-14-12-21/h3-6,15H,2,7-14H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -2.17489  SlogP: 2.30857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361608  Sterimol/B1: 2.34502  Sterimol/B2: 3.03874  Sterimol/B3: 3.94947
  Sterimol/B4: 7.63037  Sterimol/L: 19.6385 
 
 Surface and Volume Properties
  Accessible surface: 641.12  Positive charged surface: 488.891  Negative charged surface: 147.412  Volume: 341.75
  Hydrophobic surface: 545.713  Hydrophilic surface: 95.407
 
 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


MMs01047586
CHEMDIV-ZINC06858008