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MMsINC code: MMs02264159

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O1CC[NH+](CC1)C(C(OC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-21-19(17-10-6-3-7-11-17)18(16-8-4-2-5-9-16)20-12-14-22-15-13-20/h2-11,18-19H,12-15H2,1H3/p+1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.537 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.43396	SlogP: 2.2215	Reactive groups: 0

Topological Properties
Globularity: 0.23766	Sterimol/B1: 2.17889	Sterimol/B2: 2.53326	Sterimol/B3: 5.97527
Sterimol/B4: 9.00022	Sterimol/L: 13.7501

Surface and Volume Properties
Accessible surface: 539.284	Positive charged surface: 409.322	Negative charged surface: 129.962	Volume: 318.125
Hydrophobic surface: 514.244	Hydrophilic surface: 25.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02264158
NCID-ZINC01614245