MMsINC Database Search


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MMsINC code: MMs02345231

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

OC(C([NH+](C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-17(2)15(13-9-5-3-6-10-13)16(18)14-11-7-4-8-12-14/h3-12,15-16,18H,1-2H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6467 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -2.7973	SlogP: 1.7968	Reactive groups: 0

Topological Properties
Globularity: 0.199427	Sterimol/B1: 2.8794	Sterimol/B2: 3.49345	Sterimol/B3: 4.32192
Sterimol/B4: 6.49768	Sterimol/L: 13.6183

Surface and Volume Properties
Accessible surface: 487.74	Positive charged surface: 328.424	Negative charged surface: 159.316	Volume: 266.375
Hydrophobic surface: 419.961	Hydrophilic surface: 67.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02345230
NCID-ZINC01720240