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CHEMDIV-ZINC05005646

 MMsINC code: MMs00978014
Type: Neutral
Formula: C17H29N3O2
SMILES:   O=C(C)c1c(C)c([nH]c1C)C(=O)NCCN(CCC)CCC
InChI:   InChI=1/C17H29N3O2/c1-6-9-20(10-7-2)11-8-18-17(22)16-12(3)15(14(5)21)13(4)19-16/h19H,6-11H2,1-5H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.438 g/mol  logS: -1.86913  SlogP: 2.68594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468112  Sterimol/B1: 2.26159  Sterimol/B2: 2.90248  Sterimol/B3: 4.25171
  Sterimol/B4: 8.54408  Sterimol/L: 17.3512 
 
 Surface and Volume Properties
  Accessible surface: 639.36  Positive charged surface: 449.273  Negative charged surface: 190.087  Volume: 328.875
  Hydrophobic surface: 491.881  Hydrophilic surface: 147.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00978015
CHEMDIV-ZINC05005646