MMsINC Database Search


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MMsINC code: MMs01298931

Type: Neutral
Formula: C₂₀H₁₉N₂O+

SMILES:

O=C(NCc1ccccc1)c1cc[n+](cc1)Cc1ccccc1

InChI:

InChI=1/C20H18N2O/c23-20(21-15-17-7-3-1-4-8-17)19-11-13-22(14-12-19)16-18-9-5-2-6-10-18/h1-14H,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0924 kcal/mol

Physical Properties
Molecular Weight: 303.385 g/mol	logS: -3.67829	SlogP: 3.4852	Reactive groups: 0

Topological Properties
Globularity: 0.0708183	Sterimol/B1: 3.21916	Sterimol/B2: 3.59699	Sterimol/B3: 3.99077
Sterimol/B4: 6.414	Sterimol/L: 16.811

Surface and Volume Properties
Accessible surface: 590.897	Positive charged surface: 358.476	Negative charged surface: 232.42	Volume: 314.25
Hydrophobic surface: 510.512	Hydrophilic surface: 80.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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.