MMsINC Database Search


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MMsINC code: MMs00164166

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C(Cn1c2c(nc1)cccc2)COCc1ccccc1)C(=O)C

InChI:

InChI=1/C19H20N2O3/c1-15(22)24-17(13-23-12-16-7-3-2-4-8-16)11-21-14-20-18-9-5-6-10-19(18)21/h2-10,14,17H,11-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2734 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.02466	SlogP: 3.7176	Reactive groups: 0

Topological Properties
Globularity: 0.120256	Sterimol/B1: 2.19778	Sterimol/B2: 2.40991	Sterimol/B3: 5.40884
Sterimol/B4: 8.38688	Sterimol/L: 16.4898

Surface and Volume Properties
Accessible surface: 603.788	Positive charged surface: 378.9	Negative charged surface: 224.888	Volume: 322.375
Hydrophobic surface: 548.124	Hydrophilic surface: 55.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.