MMsINC Database Search


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MMsINC code: MMs01704529

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(C(=O)N(C)C)c1ccccc1)C(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C19H18N2O3/c1-21(2)18(22)17(13-8-4-3-5-9-13)24-19(23)16-12-14-10-6-7-11-15(14)20-16/h3-12,17,20H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6742 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.04391	SlogP: 3.2497	Reactive groups: 0

Topological Properties
Globularity: 0.0796127	Sterimol/B1: 2.24446	Sterimol/B2: 2.26708	Sterimol/B3: 5.07845
Sterimol/B4: 8.60605	Sterimol/L: 15.5996

Surface and Volume Properties
Accessible surface: 582.655	Positive charged surface: 349.726	Negative charged surface: 227.214	Volume: 311.75
Hydrophobic surface: 501.548	Hydrophilic surface: 81.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.