MMsINC Database Search


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MMsINC code: MMs00490163

Type: Neutral
Formula: C₂₀H₁₉N₂O₂+

SMILES:

OC(C(=O)Nc1cc[n+](cc1)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-22-14-12-18(13-15-22)21-19(23)20(24,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,24H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.089 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -3.53171	SlogP: 3.0564	Reactive groups: 0

Topological Properties
Globularity: 0.169576	Sterimol/B1: 3.64276	Sterimol/B2: 4.79465	Sterimol/B3: 4.92791
Sterimol/B4: 6.61653	Sterimol/L: 14.446

Surface and Volume Properties
Accessible surface: 574.783	Positive charged surface: 383.501	Negative charged surface: 191.281	Volume: 317.125
Hydrophobic surface: 466.578	Hydrophilic surface: 108.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.