MMsINC Database Search


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

MMsINC code: MMs02376417

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

OC1c2c3c([nH]c2C[NH+](C1)C)CC(CC3=O)(C)C

InChI:

InChI=1/C14H20N2O2/c1-14(2)4-8-12(10(17)5-14)13-9(15-8)6-16(3)7-11(13)18/h11,15,18H,4-7H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6773 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.50377	SlogP: 0.59337	Reactive groups: 0

Topological Properties
Globularity: 0.0750489	Sterimol/B1: 2.75754	Sterimol/B2: 3.46104	Sterimol/B3: 3.97639
Sterimol/B4: 4.99597	Sterimol/L: 14.1539

Surface and Volume Properties
Accessible surface: 465.739	Positive charged surface: 368.493	Negative charged surface: 97.2465	Volume: 250.5
Hydrophobic surface: 296.03	Hydrophilic surface: 169.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02376416
NCID-ZINC01871568