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ENAMINE-ZINC04829730

 MMsINC code: MMs01554697
Type: Tautomer
Formula: C18H21N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)Nc1ccc(cc1)CC)C)C
InChI:   InChI=1/C18H21N5O3/c1-5-12-6-8-13(9-7-12)20-16(24)11(2)23-10-19-15-14(23)17(25)22(4)18(26)21(15)3/h6-11H,5H2,1-4H3,(H,20,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.398 g/mol  logS: -4.00111  SlogP: 2.38247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091019  Sterimol/B1: 3.22016  Sterimol/B2: 4.18638  Sterimol/B3: 4.54584
  Sterimol/B4: 6.17356  Sterimol/L: 17.6948 
 
 Surface and Volume Properties
  Accessible surface: 617.866  Positive charged surface: 439.886  Negative charged surface: 177.981  Volume: 332.75
  Hydrophobic surface: 453.972  Hydrophilic surface: 163.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01554696
ENAMINE-ZINC04829730