MMsINC Database Search


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MMsINC code: MMs01985272

Type: Neutral
Formula: C₂₀H₂₁N₂O₂+

SMILES:

O=C1C(C(=O)C1=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H21N2O2/c1-21(2)15-9-5-13(6-10-15)17-19(23)18(20(17)24)14-7-11-16(12-8-14)22(3)4/h5-12,17H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.638 kcal/mol

Physical Properties
Molecular Weight: 321.4 g/mol	logS: -4.01464	SlogP: 2.1237	Reactive groups: 1

Topological Properties
Globularity: 0.0582319	Sterimol/B1: 3.45894	Sterimol/B2: 4.07061	Sterimol/B3: 4.51872
Sterimol/B4: 5.07778	Sterimol/L: 18.4373

Surface and Volume Properties
Accessible surface: 597.735	Positive charged surface: 404.147	Negative charged surface: 177.97	Volume: 326.25
Hydrophobic surface: 513.65	Hydrophilic surface: 84.085

Pharmacophoric Properties
Hydrogen bond donors: 0	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.