MMsINC Database Search


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MMsINC code: MMs02625904

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

O(Cc1nn(c2c1cccc2)Cc1ccccc1)C(C(=O)[O-])(C)C

InChI:

InChI=1/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3805 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -4.50934	SlogP: 2.6625	Reactive groups: 0

Topological Properties
Globularity: 0.0881972	Sterimol/B1: 2.25737	Sterimol/B2: 3.24071	Sterimol/B3: 5.20306
Sterimol/B4: 6.71729	Sterimol/L: 16.0739

Surface and Volume Properties
Accessible surface: 580.611	Positive charged surface: 328.649	Negative charged surface: 246.735	Volume: 320.25
Hydrophobic surface: 452.427	Hydrophilic surface: 128.184

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:

MMs02625903
PUBCHEM-ZINC00004594