MMsINC Database Search


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MMsINC code: MMs00850868

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)CC)C1=O)c(cnc2C)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7439 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.59243	SlogP: 2.65219	Reactive groups: 0

Topological Properties
Globularity: 0.0224853	Sterimol/B1: 2.49165	Sterimol/B2: 3.76935	Sterimol/B3: 4.68446
Sterimol/B4: 5.88144	Sterimol/L: 17.8258

Surface and Volume Properties
Accessible surface: 599.258	Positive charged surface: 389.963	Negative charged surface: 209.296	Volume: 318
Hydrophobic surface: 424.235	Hydrophilic surface: 175.023

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.