MMsINC Database Search


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MMsINC code: MMs02257460

Type: Ionized
Formula: C₁₀H₁₇N₂O₂+

SMILES:

OCc1c[nH+]c(C)c([O-])c1C[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0114 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: 0.06768	SlogP: -0.37748	Reactive groups: 0

Topological Properties
Globularity: 0.102919	Sterimol/B1: 2.73112	Sterimol/B2: 3.02456	Sterimol/B3: 3.24868
Sterimol/B4: 7.24506	Sterimol/L: 11.7432

Surface and Volume Properties
Accessible surface: 409.41	Positive charged surface: 338.009	Negative charged surface: 71.4009	Volume: 205.125
Hydrophobic surface: 238.305	Hydrophilic surface: 171.105

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

MMs02257459
NCID-ZINC01605194