MMsINC Database Search


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MMsINC code: MMs02199580

Type: Neutral
Formula: C₂₀H₂₂NO₂+

SMILES:

o1c2c([n+](CC)c1\C=C(\OCC)/C)cc(cc2)-c1ccccc1

InChI:

InChI=1/C20H22NO2/c1-4-21-18-14-17(16-9-7-6-8-10-16)11-12-19(18)23-20(21)13-15(3)22-5-2/h6-14H,4-5H2,1-3H3/q+1/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8267 kcal/mol

Physical Properties
Molecular Weight: 308.401 g/mol	logS: -5.37028	SlogP: 5.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0207511	Sterimol/B1: 2.03676	Sterimol/B2: 2.56322	Sterimol/B3: 4.01544
Sterimol/B4: 7.51221	Sterimol/L: 18.5763

Surface and Volume Properties
Accessible surface: 590.304	Positive charged surface: 364.334	Negative charged surface: 215.485	Volume: 322.25
Hydrophobic surface: 515.282	Hydrophilic surface: 75.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.