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MMsINC code: MMs00931803

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CC)c1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2037 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -4.67816	SlogP: 2.80499	Reactive groups: 0

Topological Properties
Globularity: 0.197721	Sterimol/B1: 2.55797	Sterimol/B2: 4.68323	Sterimol/B3: 5.73602
Sterimol/B4: 8.58615	Sterimol/L: 15.2806

Surface and Volume Properties
Accessible surface: 604.069	Positive charged surface: 360.338	Negative charged surface: 240.138	Volume: 346.125
Hydrophobic surface: 499.418	Hydrophilic surface: 104.651

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

search links for this molecule:

Parent related molecule:

MMs00931802
CHEMDIV-ZINC04192568