MMsINC Database Search


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MMsINC code: MMs02257459

Type: Neutral
Formula: C₁₀H₁₆N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CN(C)C

InChI:

InChI=1/C10H16N2O2/c1-7-10(14)9(5-12(2)3)8(6-13)4-11-7/h4,13-14H,5-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6833 kcal/mol

Physical Properties
Molecular Weight: 196.25 g/mol	logS: 0.04329	SlogP: 1.03962	Reactive groups: 0

Topological Properties
Globularity: 0.0991014	Sterimol/B1: 2.83957	Sterimol/B2: 2.93804	Sterimol/B3: 3.25325
Sterimol/B4: 7.13891	Sterimol/L: 11.5364

Surface and Volume Properties
Accessible surface: 399.841	Positive charged surface: 332.784	Negative charged surface: 67.0569	Volume: 202.125
Hydrophobic surface: 274.5	Hydrophilic surface: 125.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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

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Ions/Tautomers related molecules

MMs02257460
NCID-ZINC01605194