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MMsINC code: MMs00848745

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C19H20N2O3/c1-20-15-10-6-5-9-13(15)16-14(19(23)24)11-21(18(22)17(16)20)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.413 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -3.89384	SlogP: 2.4168	Reactive groups: 0

Topological Properties
Globularity: 0.0591606	Sterimol/B1: 1.969	Sterimol/B2: 3.61117	Sterimol/B3: 3.68296
Sterimol/B4: 8.51332	Sterimol/L: 16.2986

Surface and Volume Properties
Accessible surface: 546.738	Positive charged surface: 330.784	Negative charged surface: 209.72	Volume: 308.5
Hydrophobic surface: 433.571	Hydrophilic surface: 113.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00848744
CHEMDIV-ZINC00269806