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ENAMINE-ZINC03215981

 MMsINC code: MMs01310015
Type: Neutral
Formula: C20H24N6O
SMILES:   O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)CNC(C)c1ccccc1
InChI:   InChI=1/C20H24N6O/c1-13-10-14(2)23-20(22-13)26-18(11-15(3)25-26)24-19(27)12-21-16(4)17-8-6-5-7-9-17/h5-11,16,21H,12H2,1-4H3,(H,24,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.453 g/mol  logS: -4.35896  SlogP: 2.97236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342755  Sterimol/B1: 2.25329  Sterimol/B2: 3.38753  Sterimol/B3: 4.04902
  Sterimol/B4: 10.4209  Sterimol/L: 19.3385 
 
 Surface and Volume Properties
  Accessible surface: 687.048  Positive charged surface: 429.461  Negative charged surface: 257.586  Volume: 363.5
  Hydrophobic surface: 589.316  Hydrophilic surface: 97.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01310016
ENAMINE-ZINC03215981