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MMsINC code: MMs02598970

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

Oc1ccc(cc1Nc1c2c(ncc1C(=O)[O-])c(cc(c2)C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7669 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.56995	SlogP: 2.97276	Reactive groups: 0

Topological Properties
Globularity: 0.155667	Sterimol/B1: 2.37833	Sterimol/B2: 3.70195	Sterimol/B3: 5.88063
Sterimol/B4: 8.66915	Sterimol/L: 13.4897

Surface and Volume Properties
Accessible surface: 541.081	Positive charged surface: 318.307	Negative charged surface: 219.571	Volume: 307.25
Hydrophobic surface: 414.176	Hydrophilic surface: 126.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02598969
OTAVA-ZINC05510899