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MMsINC code: MMs00958279

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cc(cc2)C)c1CC(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C21H22N2O3/c1-4-14-7-5-6-8-17(14)22-19(24)12-16-15-11-13(2)9-10-18(15)23(3)20(16)21(25)26/h5-11H,4,12H2,1-3H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.268 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -5.13263	SlogP: 2.95296	Reactive groups: 0

Topological Properties
Globularity: 0.0831971	Sterimol/B1: 2.83951	Sterimol/B2: 3.84941	Sterimol/B3: 4.54154
Sterimol/B4: 7.20888	Sterimol/L: 15.2276

Surface and Volume Properties
Accessible surface: 590.081	Positive charged surface: 357.811	Negative charged surface: 227.582	Volume: 343.25
Hydrophobic surface: 503.985	Hydrophilic surface: 86.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00958278
CHEMDIV-ZINC04821822