MMsINC Database Search


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MMsINC code: MMs02278128

Type: Ionized
Formula: C₁₆H₂₀NO₂+

SMILES:

O(C)c1ccccc1C([NH3+])Cc1ccccc1OC

InChI:

InChI=1/C16H19NO2/c1-18-15-9-5-3-7-12(15)11-14(17)13-8-4-6-10-16(13)19-2/h3-10,14H,11,17H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6866 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -2.95554	SlogP: 2.32497	Reactive groups: 0

Topological Properties
Globularity: 0.0672712	Sterimol/B1: 2.5376	Sterimol/B2: 3.07637	Sterimol/B3: 3.41959
Sterimol/B4: 7.53364	Sterimol/L: 13.6429

Surface and Volume Properties
Accessible surface: 518.245	Positive charged surface: 383.56	Negative charged surface: 134.686	Volume: 272.625
Hydrophobic surface: 475.024	Hydrophilic surface: 43.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02278127
NCID-ZINC01634077