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PUBCHEM-ZINC03728914

 MMsINC code: MMs03060025
Type: Neutral
Formula: C20H28N4
SMILES:   n1n(c2NCCc2c1C1CCCN(C1)CC)-c1cccc(C)c1C
InChI:   InChI=1/C20H28N4/c1-4-23-12-6-8-16(13-23)19-17-10-11-21-20(17)24(22-19)18-9-5-7-14(2)15(18)3/h5,7,9,16,21H,4,6,8,10-13H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=162.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.472 g/mol  logS: -3.30476  SlogP: 3.65641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120967  Sterimol/B1: 2.78855  Sterimol/B2: 3.77385  Sterimol/B3: 5.71545
  Sterimol/B4: 8.00864  Sterimol/L: 15.7075 
 
 Surface and Volume Properties
  Accessible surface: 607.832  Positive charged surface: 460.029  Negative charged surface: 147.803  Volume: 342.625
  Hydrophobic surface: 542.718  Hydrophilic surface: 65.114
 
 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


MMs03060026
PUBCHEM-ZINC03728914