MMsINC Database Search


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MMsINC code: MMs03340938

Type: Neutral
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+](c2c([nH]1)cccc2)CC(C)=C

InChI:

InChI=1/C20H22N2O2/c1-14(2)13-22-17-8-6-5-7-16(17)21-20(22)12-15-9-10-18(23-3)19(11-15)24-4/h5-11H,1,12-13H2,2-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.041 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.92289	SlogP: 3.90587	Reactive groups: 0

Topological Properties
Globularity: 0.181541	Sterimol/B1: 2.66633	Sterimol/B2: 3.58336	Sterimol/B3: 4.82123
Sterimol/B4: 7.81613	Sterimol/L: 14.1462

Surface and Volume Properties
Accessible surface: 592.336	Positive charged surface: 417.926	Negative charged surface: 174.411	Volume: 332.5
Hydrophobic surface: 502.12	Hydrophilic surface: 90.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.