MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00838646

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(CC)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5876 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -4.94462	SlogP: 2.74381	Reactive groups: 0

Topological Properties
Globularity: 0.160658	Sterimol/B1: 2.51895	Sterimol/B2: 3.46682	Sterimol/B3: 6.77789
Sterimol/B4: 7.38981	Sterimol/L: 16.1235

Surface and Volume Properties
Accessible surface: 596.365	Positive charged surface: 342.765	Negative charged surface: 249.034	Volume: 345
Hydrophobic surface: 471.954	Hydrophilic surface: 124.411

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

search links for this molecule:

Parent related molecule:

MMs00838645
CHEMDIV-ZINC00201599