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PUBCHEM-ZINC03696298

 MMsINC code: MMs03046308
Type: Neutral
Formula: C18H23IN4
SMILES:   Ic1ccc(-n2nc(c3CCNc23)C2CCN(CC2)CC)cc1
InChI:   InChI=1/C18H23IN4/c1-2-22-11-8-13(9-12-22)17-16-7-10-20-18(16)23(21-17)15-5-3-14(19)4-6-15/h3-6,13,20H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=140.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.314 g/mol  logS: -3.66189  SlogP: 3.64417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720242  Sterimol/B1: 2.82868  Sterimol/B2: 4.5269  Sterimol/B3: 4.68109
  Sterimol/B4: 7.63329  Sterimol/L: 17.8334 
 
 Surface and Volume Properties
  Accessible surface: 620.69  Positive charged surface: 397.984  Negative charged surface: 222.706  Volume: 342.125
  Hydrophobic surface: 557.431  Hydrophilic surface: 63.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03046309
PUBCHEM-ZINC03696298