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PUBCHEM-ZINC05891443

 MMsINC code: MMs03431867
Type: Neutral
Formula: C19H22N6
SMILES:   n1c(N)c2c(nc1N)ncc(CNC1CCCc3c1cccc3)c2C
InChI:   InChI=1/C19H22N6/c1-11-13(10-23-18-16(11)17(20)24-19(21)25-18)9-22-15-8-4-6-12-5-2-3-7-14(12)15/h2-3,5,7,10,15,22H,4,6,8-9H2,1H3,(H4,20,21,23,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.427 g/mol  logS: -5.35128  SlogP: 3.02669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818274  Sterimol/B1: 2.82312  Sterimol/B2: 3.38365  Sterimol/B3: 4.02035
  Sterimol/B4: 7.18616  Sterimol/L: 16.7508 
 
 Surface and Volume Properties
  Accessible surface: 582.103  Positive charged surface: 401.51  Negative charged surface: 174.333  Volume: 325.875
  Hydrophobic surface: 373.114  Hydrophilic surface: 208.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03431868
PUBCHEM-ZINC05891443