MMsINC Database Search


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MMsINC code: MMs03251823

Type: Neutral
Formula: C₂₀H₂₀NO+

SMILES:

O(C)c1ccc(cc1)C[n+]1ccc(cc1C)-c1ccccc1

InChI:

InChI=1/C20H20NO/c1-16-14-19(18-6-4-3-5-7-18)12-13-21(16)15-17-8-10-20(22-2)11-9-17/h3-14H,15H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.696 kcal/mol

Physical Properties
Molecular Weight: 290.386 g/mol	logS: -4.55441	SlogP: 4.27282	Reactive groups: 0

Topological Properties
Globularity: 0.135462	Sterimol/B1: 2.31525	Sterimol/B2: 2.35939	Sterimol/B3: 5.96928
Sterimol/B4: 6.32712	Sterimol/L: 16.8315

Surface and Volume Properties
Accessible surface: 544.808	Positive charged surface: 336.82	Negative charged surface: 197.134	Volume: 304.875
Hydrophobic surface: 509.21	Hydrophilic surface: 35.598

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.