MMsINC Database Search


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MMsINC code: MMs01997860

Type: Ionized
Formula: C₁₆H₂₃N₂O₃+

SMILES:

OC(Cn1cc(c2c1cccc2)C=O)C[NH2+]C(CO)(C)C

InChI:

InChI=1/C16H22N2O3/c1-16(2,11-20)17-7-13(21)9-18-8-12(10-19)14-5-3-4-6-15(14)18/h3-6,8,10,13,17,20-21H,7,9,11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6061 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -1.56679	SlogP: 0.4154	Reactive groups: 1

Topological Properties
Globularity: 0.0692538	Sterimol/B1: 2.80527	Sterimol/B2: 3.81753	Sterimol/B3: 4.17008
Sterimol/B4: 6.96191	Sterimol/L: 15.6574

Surface and Volume Properties
Accessible surface: 551.867	Positive charged surface: 370.136	Negative charged surface: 176.656	Volume: 297.875
Hydrophobic surface: 359.964	Hydrophilic surface: 191.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01997859
IFLAB-ZINC02709123