MMsINC Database Search


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MMsINC code: MMs00411317

Type: Ionized
Formula: C₁₆H₂₁N₂O₄+

SMILES:

Oc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H20N2O4/c1-10(19)13-14(11-4-6-12(20)7-5-11)18(9-8-17(2)3)16(22)15(13)21/h4-7,13-14,20H,8-9H2,1-3H3/p+1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9293 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -1.51195	SlogP: -0.7102	Reactive groups: 0

Topological Properties
Globularity: 0.150201	Sterimol/B1: 3.62726	Sterimol/B2: 4.00198	Sterimol/B3: 4.58402
Sterimol/B4: 7.59389	Sterimol/L: 13.4113

Surface and Volume Properties
Accessible surface: 548.554	Positive charged surface: 374.399	Negative charged surface: 174.154	Volume: 296.75
Hydrophobic surface: 333.194	Hydrophilic surface: 215.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00411312
ASINEX-ZINC04950693