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ENAMINE-ZINC02919869

 MMsINC code: MMs01288502
Type: Neutral
Formula: C18H29N3O
SMILES:   O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NCCCN(C)C
InChI:   InChI=1/C18H29N3O/c1-14(2)15-9-7-10-16(13-15)18(3,4)20-17(22)19-11-8-12-21(5)6/h7,9-10,13H,1,8,11-12H2,2-6H3,(H2,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -3.5534  SlogP: 3.5172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041629  Sterimol/B1: 2.63952  Sterimol/B2: 2.8904  Sterimol/B3: 4.17126
  Sterimol/B4: 8.27204  Sterimol/L: 17.7905 
 
 Surface and Volume Properties
  Accessible surface: 632.64  Positive charged surface: 472.427  Negative charged surface: 160.212  Volume: 334.625
  Hydrophobic surface: 517.208  Hydrophilic surface: 115.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01288503
ENAMINE-ZINC02919869