MMsINC Database Search


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MMsINC code: MMs01397244

Type: Neutral
Formula: C₂₀H₁₉N₂O+

SMILES:

O=C(Nc1ccccc1)C[n+]1ccc(cc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8596 kcal/mol

Physical Properties
Molecular Weight: 303.385 g/mol	logS: -4.10917	SlogP: 3.46997	Reactive groups: 0

Topological Properties
Globularity: 0.0562033	Sterimol/B1: 3.04987	Sterimol/B2: 3.29552	Sterimol/B3: 4.05824
Sterimol/B4: 4.93766	Sterimol/L: 18.7204

Surface and Volume Properties
Accessible surface: 588.654	Positive charged surface: 376.634	Negative charged surface: 212.02	Volume: 313.75
Hydrophobic surface: 516.966	Hydrophilic surface: 71.688

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.