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MMsINC code: MMs00927631

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(C)c1ccccc1C)CC

InChI:

InChI=1/C21H22N2O3/c1-4-23-18-12-8-6-10-15(18)16(20(23)21(25)26)13-19(24)22(3)17-11-7-5-9-14(17)2/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)=77.3594 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -4.36471	SlogP: 2.80499	Reactive groups: 0

Topological Properties
Globularity: 0.0870603	Sterimol/B1: 3.4436	Sterimol/B2: 3.49275	Sterimol/B3: 4.31813
Sterimol/B4: 7.72359	Sterimol/L: 15.9423

Surface and Volume Properties
Accessible surface: 590.909	Positive charged surface: 354.422	Negative charged surface: 233.214	Volume: 348.875
Hydrophobic surface: 494.636	Hydrophilic surface: 96.273

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:

MMs00927630
CHEMDIV-ZINC04116201