MMsINC Database Search


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MMsINC code: MMs00761666

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

OC1CC([NH2+]C(C1)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C18H21NO/c1-18(15-10-6-3-7-11-15)13-16(20)12-17(19-18)14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3/p+1/t16-,17+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4456 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.54594	SlogP: 2.7682	Reactive groups: 0

Topological Properties
Globularity: 0.179361	Sterimol/B1: 2.1794	Sterimol/B2: 3.18918	Sterimol/B3: 6.27142
Sterimol/B4: 6.48778	Sterimol/L: 14.3196

Surface and Volume Properties
Accessible surface: 502.215	Positive charged surface: 323.888	Negative charged surface: 178.326	Volume: 288.875
Hydrophobic surface: 440.049	Hydrophilic surface: 62.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00761665
CHEMBRIDGE-ZINC04104277