MMsINC Database Search


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MMsINC code: MMs01775026

Type: Neutral
Formula: C₂₀H₂₃N₂O₃+

SMILES:

O1CC(N(C(=O)C[n+]2ccccc2)c2ccc(OC)cc2)C(=CC1)C

InChI:

InChI=1/C20H23N2O3/c1-16-10-13-25-15-19(16)22(17-6-8-18(24-2)9-7-17)20(23)14-21-11-4-3-5-12-21/h3-12,19H,13-15H2,1-2H3/q+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.334 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -2.75143	SlogP: 2.6274	Reactive groups: 0

Topological Properties
Globularity: 0.18725	Sterimol/B1: 2.33436	Sterimol/B2: 4.92286	Sterimol/B3: 6.39069
Sterimol/B4: 7.21416	Sterimol/L: 15.4319

Surface and Volume Properties
Accessible surface: 589.478	Positive charged surface: 414.004	Negative charged surface: 175.475	Volume: 337.625
Hydrophobic surface: 486.198	Hydrophilic surface: 103.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.