MMsINC Database Search


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MMsINC code: MMs00390281

Type: Neutral
Formula: C₂₁H₂₀NO+

SMILES:

O=C(C[n+]1cc(ccc1C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20NO/c1-16-8-9-17(2)22(14-16)15-21(23)20-12-10-19(11-13-20)18-6-4-3-5-7-18/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)=106.823 kcal/mol

Physical Properties
Molecular Weight: 302.397 g/mol	logS: -4.99585	SlogP: 4.40724	Reactive groups: 0

Topological Properties
Globularity: 0.0652811	Sterimol/B1: 2.07343	Sterimol/B2: 3.48472	Sterimol/B3: 4.20991
Sterimol/B4: 6.97932	Sterimol/L: 18.6021

Surface and Volume Properties
Accessible surface: 574.002	Positive charged surface: 317.561	Negative charged surface: 245.558	Volume: 318.125
Hydrophobic surface: 533.4	Hydrophilic surface: 40.602

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.