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PUBCHEM-ZINC03697510

 MMsINC code: MMs03047115
Type: Neutral
Formula: C20H25N5
SMILES:   n1n(c2NCCCCc2c1C1CCCN(C1)C)-c1ccc(cc1)C#N
InChI:   InChI=1/C20H25N5/c1-24-12-4-5-16(14-24)19-18-6-2-3-11-22-20(18)25(23-19)17-9-7-15(13-21)8-10-17/h7-10,16,22H,2-6,11-12,14H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=140.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -3.09763  SlogP: 3.30135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124162  Sterimol/B1: 2.37698  Sterimol/B2: 4.97993  Sterimol/B3: 6.02288
  Sterimol/B4: 7.47132  Sterimol/L: 16.2713 
 
 Surface and Volume Properties
  Accessible surface: 611.12  Positive charged surface: 451.659  Negative charged surface: 159.461  Volume: 344.125
  Hydrophobic surface: 505.996  Hydrophilic surface: 105.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03047116
PUBCHEM-ZINC03697510