MMsINC Database Search


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MMsINC code: MMs03552594

Type: Neutral
Formula: C₂₂H₂₁N₂O+

SMILES:

OC(c1ccccc1)c1[n+](c2c([nH]1)cccc2)Cc1ccccc1C

InChI:

InChI=1/C22H20N2O/c1-16-9-5-6-12-18(16)15-24-20-14-8-7-13-19(20)23-22(24)21(25)17-10-3-2-4-11-17/h2-14,21,25H,15H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.521 kcal/mol

Physical Properties
Molecular Weight: 329.423 g/mol	logS: -5.28676	SlogP: 4.25572	Reactive groups: 0

Topological Properties
Globularity: 0.234728	Sterimol/B1: 2.17305	Sterimol/B2: 2.42486	Sterimol/B3: 5.84095
Sterimol/B4: 10.1726	Sterimol/L: 13.9586

Surface and Volume Properties
Accessible surface: 573.996	Positive charged surface: 322.745	Negative charged surface: 251.251	Volume: 336.75
Hydrophobic surface: 509.902	Hydrophilic surface: 64.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.