MMsINC Database Search


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MMsINC code: MMs02145314

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O(C)c1cc(C(=O)[O-])c(cc1)-c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C19H18N2O3/c1-12-18(13(2)21(20-12)14-7-5-4-6-8-14)16-10-9-15(24-3)11-17(16)19(22)23/h4-11H,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9465 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.87218	SlogP: 2.52824	Reactive groups: 0

Topological Properties
Globularity: 0.0696338	Sterimol/B1: 2.19755	Sterimol/B2: 2.25441	Sterimol/B3: 5.51979
Sterimol/B4: 7.41077	Sterimol/L: 17.4579

Surface and Volume Properties
Accessible surface: 563.318	Positive charged surface: 326.891	Negative charged surface: 236.427	Volume: 312.125
Hydrophobic surface: 473.578	Hydrophilic surface: 89.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02145313
MAYBRIDGE-ZINC00166837