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PUBCHEM-ZINC05978373

 MMsINC code: MMs03473718
Type: Neutral
Formula: C19H29N3O
SMILES:   O(CCCC)CCCNCc1cn[nH]c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H29N3O/c1-4-5-10-23-11-6-9-20-13-18-14-21-22-19(18)17-8-7-15(2)16(3)12-17/h7-8,12,14,20H,4-6,9-11,13H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=53.1749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.461 g/mol  logS: -4.29305  SlogP: 4.25634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675772  Sterimol/B1: 3.22261  Sterimol/B2: 4.58215  Sterimol/B3: 5.00609
  Sterimol/B4: 7.64694  Sterimol/L: 17.8814 
 
 Surface and Volume Properties
  Accessible surface: 662.276  Positive charged surface: 498.52  Negative charged surface: 163.756  Volume: 346.125
  Hydrophobic surface: 553.16  Hydrophilic surface: 109.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03473719
PUBCHEM-ZINC05978373