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PUBCHEM-ZINC03690934

 MMsINC code: MMs03043939
Type: Neutral
Formula: C20H28N4
SMILES:   n1n(c2NCCCCc2c1C1N(CCCC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H28N4/c1-15-9-11-16(12-10-15)24-20-17(7-3-5-13-21-20)19(22-24)18-8-4-6-14-23(18)2/h9-12,18,21H,3-8,13-14H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=144.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.472 g/mol  logS: -3.48636  SlogP: 4.18119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116703  Sterimol/B1: 2.59191  Sterimol/B2: 3.99144  Sterimol/B3: 4.34203
  Sterimol/B4: 8.84364  Sterimol/L: 15.7679 
 
 Surface and Volume Properties
  Accessible surface: 593.957  Positive charged surface: 444.193  Negative charged surface: 149.764  Volume: 340
  Hydrophobic surface: 563.943  Hydrophilic surface: 30.014
 
 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


MMs03043940
PUBCHEM-ZINC03690934