MMsINC Database Search


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MMsINC code: MMs02420874

Type: Neutral
Formula: C₁₉H₂₄NO₂+

SMILES:

O1CC[N+](CC1)(C(C(O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H24NO2/c1-20(12-14-22-15-13-20)18(16-8-4-2-5-9-16)19(21)17-10-6-3-7-11-17/h2-11,18-19,21H,12-15H2,1H3/q+1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.502 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -2.98279	SlogP: 3.1291	Reactive groups: 0

Topological Properties
Globularity: 0.211871	Sterimol/B1: 2.48873	Sterimol/B2: 4.24742	Sterimol/B3: 4.89721
Sterimol/B4: 5.48417	Sterimol/L: 14.2087

Surface and Volume Properties
Accessible surface: 499.999	Positive charged surface: 337.991	Negative charged surface: 162.008	Volume: 301.25
Hydrophobic surface: 437.216	Hydrophilic surface: 62.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.