MMsINC Database Search


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MMsINC code: MMs02352920

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1CC2N(Cc3c2nc2c(c3)cccc2)C(=O)C1(C(OCC)=O)C

InChI:

InChI=1/C19H18N2O4/c1-3-25-18(24)19(2)15(22)9-14-16-12(10-21(14)17(19)23)8-11-6-4-5-7-13(11)20-16/h4-8,14H,3,9-10H2,1-2H3/t14-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5772 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.34462	SlogP: 2.5222	Reactive groups: 0

Topological Properties
Globularity: 0.0489788	Sterimol/B1: 2.86497	Sterimol/B2: 3.3631	Sterimol/B3: 4.66681
Sterimol/B4: 5.4042	Sterimol/L: 18.5608

Surface and Volume Properties
Accessible surface: 577.088	Positive charged surface: 356.815	Negative charged surface: 214.895	Volume: 309.75
Hydrophobic surface: 438.661	Hydrophilic surface: 138.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.