MMsINC Database Search


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MMsINC code: MMs03688765

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

Oc1ccccc1C[NH+]1CCC(CC1)C(=O)NC(C)C

InChI:

InChI=1/C16H24N2O2/c1-12(2)17-16(20)13-7-9-18(10-8-13)11-14-5-3-4-6-15(14)19/h3-6,12-13,19H,7-11H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3603 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.00584	SlogP: 0.9781	Reactive groups: 0

Topological Properties
Globularity: 0.080948	Sterimol/B1: 2.25928	Sterimol/B2: 3.12281	Sterimol/B3: 4.47637
Sterimol/B4: 6.45318	Sterimol/L: 16.5192

Surface and Volume Properties
Accessible surface: 550.092	Positive charged surface: 404.751	Negative charged surface: 145.342	Volume: 293.75
Hydrophobic surface: 430.755	Hydrophilic surface: 119.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Parent related molecule:

MMs03688764
PUBCHEM-ZINC06364684