MMsINC Database Search


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MMsINC code: MMs01102040

Type: Neutral
Formula: C₁₉H₂₃N₂O+

SMILES:

o1c2c([n+](CC)c1\C=C\c1cc(n(CC)c1C)C)cccc2

InChI:

InChI=1/C19H23N2O/c1-5-20-14(3)13-16(15(20)4)11-12-19-21(6-2)17-9-7-8-10-18(17)22-19/h7-13H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3758 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.58204	SlogP: 4.88164	Reactive groups: 0

Topological Properties
Globularity: 0.026401	Sterimol/B1: 2.13155	Sterimol/B2: 3.89899	Sterimol/B3: 3.98706
Sterimol/B4: 6.3286	Sterimol/L: 17.4467

Surface and Volume Properties
Accessible surface: 580.355	Positive charged surface: 366.108	Negative charged surface: 214.247	Volume: 319.75
Hydrophobic surface: 495.247	Hydrophilic surface: 85.108

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

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.