MMsINC Database Search


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MMsINC code: MMs01640740

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CC(=O)NNC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C19H22N2O4/c1-12-5-7-15(13(2)9-12)19(23)21-20-18(22)11-14-6-8-16(24-3)17(10-14)25-4/h5-10H,11H2,1-4H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.819 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.69347	SlogP: 2.32431	Reactive groups: 0

Topological Properties
Globularity: 0.0756196	Sterimol/B1: 2.53262	Sterimol/B2: 4.64177	Sterimol/B3: 4.89415
Sterimol/B4: 6.4266	Sterimol/L: 19.3425

Surface and Volume Properties
Accessible surface: 635.162	Positive charged surface: 447.296	Negative charged surface: 187.866	Volume: 334
Hydrophobic surface: 533.504	Hydrophilic surface: 101.658

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.