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PUBCHEM-ZINC03728908

 MMsINC code: MMs03060021
Type: Neutral
Formula: C19H26N4
SMILES:   n1n(c2NCCc2c1C1CCCN(C1)C)-c1cccc(C)c1C
InChI:   InChI=1/C19H26N4/c1-13-6-4-8-17(14(13)2)23-19-16(9-10-20-19)18(21-23)15-7-5-11-22(3)12-15/h4,6,8,15,20H,5,7,9-12H2,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=169.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -2.97755  SlogP: 3.26631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15171  Sterimol/B1: 2.36544  Sterimol/B2: 3.26246  Sterimol/B3: 4.93035
  Sterimol/B4: 9.34605  Sterimol/L: 14.8898 
 
 Surface and Volume Properties
  Accessible surface: 582.651  Positive charged surface: 449.318  Negative charged surface: 133.333  Volume: 325.375
  Hydrophobic surface: 539.555  Hydrophilic surface: 43.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03060022
PUBCHEM-ZINC03728908