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ENAMINE-ZINC04829742

 MMsINC code: MMs01554707
Type: Neutral
Formula: C19H22N4O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1ccc(cc1)C(CC)C)C
InChI:   InChI=1/C19H22N4O3/c1-5-12(2)13-6-8-14(9-7-13)15(24)10-23-11-20-17-16(23)18(25)22(4)19(26)21(17)3/h6-9,11-12H,5,10H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -4.80716  SlogP: 3.1877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413802  Sterimol/B1: 2.93396  Sterimol/B2: 3.63988  Sterimol/B3: 4.32401
  Sterimol/B4: 6.49707  Sterimol/L: 18.5821 
 
 Surface and Volume Properties
  Accessible surface: 611.688  Positive charged surface: 440.435  Negative charged surface: 171.253  Volume: 340.875
  Hydrophobic surface: 462.243  Hydrophilic surface: 149.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01554708
ENAMINE-ZINC04829742