MMsINC Database Search


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MMsINC code: MMs03158365

Type: Ionized
Formula: C₁₆H₂₂NO₂+

SMILES:

O(C)c1ccc2c(cccc2)c1C[NH2+]C(CO)(C)C

InChI:

InChI=1/C16H21NO2/c1-16(2,11-18)17-10-14-13-7-5-4-6-12(13)8-9-15(14)19-3/h4-9,17-18H,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8399 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.48113	SlogP: 1.9491	Reactive groups: 0

Topological Properties
Globularity: 0.0777733	Sterimol/B1: 2.89062	Sterimol/B2: 3.36103	Sterimol/B3: 3.83477
Sterimol/B4: 7.72239	Sterimol/L: 14.3069

Surface and Volume Properties
Accessible surface: 507.998	Positive charged surface: 352.751	Negative charged surface: 144.354	Volume: 277.25
Hydrophobic surface: 420.736	Hydrophilic surface: 87.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03158364
PUBCHEM-ZINC04695080