MMsINC Database Search


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MMsINC code: MMs01377376

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C19H22N2O4/c1-5-14-6-8-15(9-7-14)21-16(23)10-25-19(24)18-11(2)17(13(4)22)12(3)20-18/h6-9,20H,5,10H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9701 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.13445	SlogP: 3.19201	Reactive groups: 0

Topological Properties
Globularity: 0.0211928	Sterimol/B1: 2.40556	Sterimol/B2: 3.82241	Sterimol/B3: 3.95692
Sterimol/B4: 5.42045	Sterimol/L: 20.8171

Surface and Volume Properties
Accessible surface: 651.247	Positive charged surface: 400.594	Negative charged surface: 250.653	Volume: 336
Hydrophobic surface: 478.379	Hydrophilic surface: 172.868

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.