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PUBCHEM-ZINC03636388

 MMsINC code: MMs03029977
Type: Neutral
Formula: C19H29N3O
SMILES:   O(CCN(CCC)CCC)c1n(nc(c1)C)Cc1ccccc1
InChI:   InChI=1/C19H29N3O/c1-4-11-21(12-5-2)13-14-23-19-15-17(3)20-22(19)16-18-9-7-6-8-10-18/h6-10,15H,4-5,11-14,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=65.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.461 g/mol  logS: -3.11371  SlogP: 4.00702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308537  Sterimol/B1: 2.5314  Sterimol/B2: 5.57682  Sterimol/B3: 6.1198
  Sterimol/B4: 8.19663  Sterimol/L: 14.0124 
 
 Surface and Volume Properties
  Accessible surface: 621.747  Positive charged surface: 427.562  Negative charged surface: 194.186  Volume: 345.125
  Hydrophobic surface: 552.904  Hydrophilic surface: 68.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03029978
PUBCHEM-ZINC03636388