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MMsINC code: MMs00853756

Type: Ionized
Formula: C₂₁H₂₁N₂O₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccccc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H22N2O2/c1-22(2)17-8-10-18(11-9-17)23-19(13-15-21(24)25)12-14-20(23)16-6-4-3-5-7-16/h3-12,14H,13,15H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5116 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -4.19472	SlogP: 2.89277	Reactive groups: 0

Topological Properties
Globularity: 0.158268	Sterimol/B1: 2.83533	Sterimol/B2: 4.64649	Sterimol/B3: 4.77107
Sterimol/B4: 9.22093	Sterimol/L: 13.5461

Surface and Volume Properties
Accessible surface: 603.432	Positive charged surface: 392.763	Negative charged surface: 210.669	Volume: 341.25
Hydrophobic surface: 503.072	Hydrophilic surface: 100.36

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

MMs00853755
CHEMDIV-ZINC00469473