MMsINC Database Search


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MMsINC code: MMs02351873

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1cc2c(nc3c(CN(C3)C(OCC)=O)c2)cc1OC

InChI:

InChI=1/C16H18N2O4/c1-4-22-16(19)18-8-11-5-10-6-14(20-2)15(21-3)7-12(10)17-13(11)9-18/h5-7H,4,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4543 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.79367	SlogP: 3.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0118689	Sterimol/B1: 2.37586	Sterimol/B2: 2.38771	Sterimol/B3: 4.11199
Sterimol/B4: 5.43714	Sterimol/L: 17.9936

Surface and Volume Properties
Accessible surface: 568.747	Positive charged surface: 440.885	Negative charged surface: 122.181	Volume: 286
Hydrophobic surface: 454.596	Hydrophilic surface: 114.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.