MMsINC Database Search


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MMsINC code: MMs02569042

Type: Neutral
Formula: C₂₀H₂₂NO₃+

SMILES:

[o+]1c2c(cccc2)c(N(CCO)CC)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C20H22NO3/c1-3-21(12-13-22)18-14-20(15-8-10-16(23-2)11-9-15)24-19-7-5-4-6-17(18)19/h4-11,14,22H,3,12-13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.343 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -5.6021	SlogP: 4.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0869876	Sterimol/B1: 2.42873	Sterimol/B2: 4.29443	Sterimol/B3: 5.97025
Sterimol/B4: 7.4563	Sterimol/L: 16.0315

Surface and Volume Properties
Accessible surface: 586.303	Positive charged surface: 405.324	Negative charged surface: 174.531	Volume: 325.125
Hydrophobic surface: 483.844	Hydrophilic surface: 102.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.