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PUBCHEM-ZINC03707375

 MMsINC code: MMs03052120
Type: Neutral
Formula: C19H23N5
SMILES:   n1n(c2NCCc2c1C1CCN(CC1)CC)-c1ccc(cc1)C#N
InChI:   InChI=1/C19H23N5/c1-2-23-11-8-15(9-12-23)18-17-7-10-21-19(17)24(22-18)16-5-3-14(13-20)4-6-16/h3-6,15,21H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=146.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -3.0213  SlogP: 2.91125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671728  Sterimol/B1: 2.82888  Sterimol/B2: 3.87146  Sterimol/B3: 4.52783
  Sterimol/B4: 8.08385  Sterimol/L: 17.9006 
 
 Surface and Volume Properties
  Accessible surface: 606.96  Positive charged surface: 433.735  Negative charged surface: 173.224  Volume: 328.75
  Hydrophobic surface: 464.111  Hydrophilic surface: 142.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03052121
PUBCHEM-ZINC03707375