MMsINC Database Search


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MMsINC code: MMs02420368

Type: Neutral
Formula: C₂₀H₁₉N₂O+

SMILES:

O\N=C(/c1ccccc1)\c1ccc[n+](c1)CCc1ccccc1

InChI:

InChI=1/C20H18N2O/c23-21-20(18-10-5-2-6-11-18)19-12-7-14-22(16-19)15-13-17-8-3-1-4-9-17/h1-12,14,16H,13,15H2/p+1/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.877 kcal/mol

Physical Properties
Molecular Weight: 303.385 g/mol	logS: -3.71376	SlogP: 3.70977	Reactive groups: 0

Topological Properties
Globularity: 0.0717927	Sterimol/B1: 3.29031	Sterimol/B2: 3.92307	Sterimol/B3: 4.19053
Sterimol/B4: 7.48466	Sterimol/L: 15.3291

Surface and Volume Properties
Accessible surface: 579.896	Positive charged surface: 353.784	Negative charged surface: 226.112	Volume: 312.875
Hydrophobic surface: 489.326	Hydrophilic surface: 90.57

Pharmacophoric Properties
Hydrogen bond donors: 1	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.