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NANOSIN-ZINC04256232

 MMsINC code: MMs02204592
Type: Neutral
Formula: C17H24N4O
SMILES:   OC(/C(/n1ncnc1)=C\c1ccc(N(C)C)cc1)CC(C)C
InChI:   InChI=1/C17H24N4O/c1-13(2)9-17(22)16(21-12-18-11-19-21)10-14-5-7-15(8-6-14)20(3)4/h5-8,10-13,17,22H,9H2,1-4H3/b16-10-/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=126.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -3.50095  SlogP: 2.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529858  Sterimol/B1: 2.67466  Sterimol/B2: 3.26539  Sterimol/B3: 3.89945
  Sterimol/B4: 6.82471  Sterimol/L: 16.7375 
 
 Surface and Volume Properties
  Accessible surface: 567.742  Positive charged surface: 420.119  Negative charged surface: 147.623  Volume: 313.125
  Hydrophobic surface: 444.463  Hydrophilic surface: 123.279
 
 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: no related molecules available.