MMsINC Database Search


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MMsINC code: MMs02275506

Type: Neutral
Formula: C₂₃H₂₀NO+

SMILES:

O(Cc1ccccc1)c1c2[n+](cccc2ccc1)Cc1ccccc1

InChI:

InChI=1/C23H20NO/c1-3-9-19(10-4-1)17-24-16-8-14-21-13-7-15-22(23(21)24)25-18-20-11-5-2-6-12-20/h1-16H,17-18H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.335 kcal/mol

Physical Properties
Molecular Weight: 326.419 g/mol	logS: -5.42922	SlogP: 5.2874	Reactive groups: 0

Topological Properties
Globularity: 0.129765	Sterimol/B1: 2.49426	Sterimol/B2: 3.60676	Sterimol/B3: 3.72372
Sterimol/B4: 11.5364	Sterimol/L: 13.8732

Surface and Volume Properties
Accessible surface: 592.478	Positive charged surface: 348.997	Negative charged surface: 238.073	Volume: 336.875
Hydrophobic surface: 572.523	Hydrophilic surface: 19.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.