MMsINC Database Search


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MMsINC code: MMs03551897

Type: Neutral
Formula: C₂₂H₂₁N₂O+

SMILES:

OC(c1ccccc1)c1[n+](c2c([nH]1)cccc2)Cc1ccc(cc1)C

InChI:

InChI=1/C22H20N2O/c1-16-11-13-17(14-12-16)15-24-20-10-6-5-9-19(20)23-22(24)21(25)18-7-3-2-4-8-18/h2-14,21,25H,15H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.5 kcal/mol

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

Topological Properties
Globularity: 0.149581	Sterimol/B1: 2.70224	Sterimol/B2: 3.41373	Sterimol/B3: 4.75863
Sterimol/B4: 9.22347	Sterimol/L: 15.4022

Surface and Volume Properties
Accessible surface: 585.623	Positive charged surface: 327.485	Negative charged surface: 258.138	Volume: 336.75
Hydrophobic surface: 512.112	Hydrophilic surface: 73.511

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.