MMsINC Database Search


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MMsINC code: MMs02351739

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(C)C=1C=C2N(Cc3c2nc2c(c3)cccc2)C(=O)C=1C(OCC)=O

InChI:

InChI=1/C19H16N2O4/c1-3-25-19(23)16-15(24-2)9-14-17-12(10-21(14)18(16)22)8-11-6-4-5-7-13(11)20-17/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3271 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.34629	SlogP: 2.6615	Reactive groups: 0

Topological Properties
Globularity: 0.0119108	Sterimol/B1: 2.33781	Sterimol/B2: 2.48118	Sterimol/B3: 2.99613
Sterimol/B4: 8.17184	Sterimol/L: 18.3593

Surface and Volume Properties
Accessible surface: 577.927	Positive charged surface: 393.142	Negative charged surface: 179.786	Volume: 310.875
Hydrophobic surface: 458.692	Hydrophilic surface: 119.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.