MMsINC Database Search


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MMsINC code: MMs02344847

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)=109.46 kcal/mol

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

Topological Properties
Globularity: 0.0368678	Sterimol/B1: 3.28198	Sterimol/B2: 3.31824	Sterimol/B3: 4.47566
Sterimol/B4: 5.84378	Sterimol/L: 18.3279

Surface and Volume Properties
Accessible surface: 576.395	Positive charged surface: 359.246	Negative charged surface: 217.149	Volume: 313.25
Hydrophobic surface: 479.889	Hydrophilic surface: 96.506

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.