MMsINC Database Search


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MMsINC code: MMs03086409

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccccc1-n1cccc1

InChI:

InChI=1/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5974 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -1.79078	SlogP: 1.1888	Reactive groups: 0

Topological Properties
Globularity: 0.0403373	Sterimol/B1: 2.4284	Sterimol/B2: 4.14557	Sterimol/B3: 4.73264
Sterimol/B4: 6.68895	Sterimol/L: 15.5279

Surface and Volume Properties
Accessible surface: 554.538	Positive charged surface: 355.645	Negative charged surface: 198.893	Volume: 292.625
Hydrophobic surface: 438.09	Hydrophilic surface: 116.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03086408
PUBCHEM-ZINC03995330