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CHEMDIV-ZINC00000919

 MMsINC code: MMs00829146
Type: Neutral
Formula: C19H29N3O2
SMILES:   O(C(=O)c1cc2c(n(CCN(C)C)c(C)c2C)cc1)CCN(C)C
InChI:   InChI=1/C19H29N3O2/c1-14-15(2)22(10-9-20(3)4)18-8-7-16(13-17(14)18)19(23)24-12-11-21(5)6/h7-8,13H,9-12H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -2.22016  SlogP: 2.80454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490104  Sterimol/B1: 2.11917  Sterimol/B2: 3.2585  Sterimol/B3: 3.68871
  Sterimol/B4: 9.94501  Sterimol/L: 16.2605 
 
 Surface and Volume Properties
  Accessible surface: 651.05  Positive charged surface: 519.941  Negative charged surface: 125.735  Volume: 354.75
  Hydrophobic surface: 605.639  Hydrophilic surface: 45.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00829147
CHEMDIV-ZINC00000919