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PUBCHEM-ZINC02701514

 MMsINC code: MMs02911347
Type: Neutral
Formula: C19H22N4O4
SMILES:   O=C1NC(=O)NC=2NC(=C)C(C(OCC)=O)C(C1=2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H22N4O4/c1-5-27-18(25)13-10(2)20-16-15(17(24)22-19(26)21-16)14(13)11-6-8-12(9-7-11)23(3)4/h6-9,13-14H,2,5H2,1,3-4H3,(H3,20,21,22,24,26)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -3.37816  SlogP: 1.1834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158092  Sterimol/B1: 2.4834  Sterimol/B2: 4.04503  Sterimol/B3: 4.85435
  Sterimol/B4: 9.55183  Sterimol/L: 16.8207 
 
 Surface and Volume Properties
  Accessible surface: 622.57  Positive charged surface: 449.162  Negative charged surface: 173.408  Volume: 342.75
  Hydrophobic surface: 385  Hydrophilic surface: 237.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.