MMsINC Database Search


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MMsINC code: MMs01873933

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CCC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C19H18N2O4/c1-12-15-5-4-14(22)9-17(15)25-19(24)16(12)6-7-18(23)21-11-13-3-2-8-20-10-13/h2-5,8-10,22H,6-7,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7903 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.19521	SlogP: 2.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0651355	Sterimol/B1: 2.10016	Sterimol/B2: 3.60693	Sterimol/B3: 4.5831
Sterimol/B4: 6.35738	Sterimol/L: 19.2153

Surface and Volume Properties
Accessible surface: 600.315	Positive charged surface: 377.227	Negative charged surface: 223.088	Volume: 315.375
Hydrophobic surface: 427.479	Hydrophilic surface: 172.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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.