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PUBCHEM-ZINC03707720

 MMsINC code: MMs03052291
Type: Neutral
Formula: C18H24N4
SMILES:   n1n(c2NCCc2c1C1CCCN(C1)Cc1ccccc1)C
InChI:   InChI=1/C18H24N4/c1-21-18-16(9-10-19-18)17(20-21)15-8-5-11-22(13-15)12-14-6-3-2-4-7-14/h2-4,6-7,15,19H,5,8-13H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=136.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.418 g/mol  logS: -2.2872  SlogP: 3.39327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904638  Sterimol/B1: 2.13261  Sterimol/B2: 2.23976  Sterimol/B3: 5.5548
  Sterimol/B4: 6.50981  Sterimol/L: 16.2295 
 
 Surface and Volume Properties
  Accessible surface: 577.194  Positive charged surface: 455.392  Negative charged surface: 121.802  Volume: 309.625
  Hydrophobic surface: 516.997  Hydrophilic surface: 60.197
 
 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


MMs03052292
PUBCHEM-ZINC03707720