MMsINC Database Search


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MMsINC code: MMs03300895

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

OC1(C[NH+](Cc2ccccc2)C(CC1O)c1ccccc1)C

InChI:

InChI=1/C19H23NO2/c1-19(22)14-20(13-15-8-4-2-5-9-15)17(12-18(19)21)16-10-6-3-7-11-16/h2-11,17-18,21-22H,12-14H2,1H3/p+1/t17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0807 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.27258	SlogP: 1.6903	Reactive groups: 0

Topological Properties
Globularity: 0.224548	Sterimol/B1: 2.37034	Sterimol/B2: 3.68407	Sterimol/B3: 3.98373
Sterimol/B4: 8.60238	Sterimol/L: 13.0823

Surface and Volume Properties
Accessible surface: 547.037	Positive charged surface: 350.75	Negative charged surface: 196.287	Volume: 314.875
Hydrophobic surface: 459.003	Hydrophilic surface: 88.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03300894
PUBCHEM-ZINC05534821