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PUBCHEM-ZINC06024373

 MMsINC code: MMs03499294
Type: Neutral
Formula: C16H23N3
SMILES:   [nH]1ncc(CN(CCCC)C)c1-c1ccc(cc1)C
InChI:   InChI=1/C16H23N3/c1-4-5-10-19(3)12-15-11-17-18-16(15)14-8-6-13(2)7-9-14/h6-9,11H,4-5,10,12H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=50.9273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -3.60567  SlogP: 3.88342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797255  Sterimol/B1: 2.39602  Sterimol/B2: 3.73915  Sterimol/B3: 3.74532
  Sterimol/B4: 8.18637  Sterimol/L: 13.2531 
 
 Surface and Volume Properties
  Accessible surface: 518.703  Positive charged surface: 374.47  Negative charged surface: 144.234  Volume: 283.375
  Hydrophobic surface: 428.383  Hydrophilic surface: 90.32
 
 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


MMs03499295
PUBCHEM-ZINC06024373