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CHEMDIV-ZINC05152321

 MMsINC code: MMs00993382
Type: Neutral
Formula: C17H27N3O
SMILES:   O=C(NC1CC(N(C)C(C1)(C)C)(C)C)Nc1ccccc1
InChI:   InChI=1/C17H27N3O/c1-16(2)11-14(12-17(3,4)20(16)5)19-15(21)18-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H2,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -3.1873  SlogP: 3.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110072  Sterimol/B1: 2.55266  Sterimol/B2: 3.32653  Sterimol/B3: 5.3437
  Sterimol/B4: 6.00162  Sterimol/L: 15.9429 
 
 Surface and Volume Properties
  Accessible surface: 542.614  Positive charged surface: 372.619  Negative charged surface: 169.995  Volume: 306.875
  Hydrophobic surface: 420.82  Hydrophilic surface: 121.794
 
 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


MMs00993383
CHEMDIV-ZINC05152321