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PUBCHEM-ZINC06620756

 MMsINC code: MMs03823370
Type: Neutral
Formula: C16H23N3
SMILES:   [nH]1ncc(CNCCCC)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C16H23N3/c1-4-5-8-17-10-15-11-18-19-16(15)14-7-6-12(2)13(3)9-14/h6-7,9,11,17H,4-5,8,10H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -3.94864  SlogP: 3.84964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144841  Sterimol/B1: 2.67743  Sterimol/B2: 3.23252  Sterimol/B3: 4.97047
  Sterimol/B4: 8.69503  Sterimol/L: 13.8195 
 
 Surface and Volume Properties
  Accessible surface: 547.436  Positive charged surface: 393.195  Negative charged surface: 154.241  Volume: 283.625
  Hydrophobic surface: 443.83  Hydrophilic surface: 103.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03823371
PUBCHEM-ZINC06620756