MMsINC Database Search


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MMsINC code: MMs03945844

Type: Neutral
Formula: C₂₂H₂₁N₂O+

SMILES:

O(C)c1ccc(cc1)-c1[n+](c2c([nH]1)cccc2)Cc1cc(ccc1)C

InChI:

InChI=1/C22H20N2O/c1-16-6-5-7-17(14-16)15-24-21-9-4-3-8-20(21)23-22(24)18-10-12-19(25-2)13-11-18/h3-14H,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.08 kcal/mol

Physical Properties
Molecular Weight: 329.423 g/mol	logS: -6.65206	SlogP: 4.75412	Reactive groups: 0

Topological Properties
Globularity: 0.114525	Sterimol/B1: 2.48425	Sterimol/B2: 3.7625	Sterimol/B3: 3.92121
Sterimol/B4: 9.46774	Sterimol/L: 15.3015

Surface and Volume Properties
Accessible surface: 593.826	Positive charged surface: 381.862	Negative charged surface: 211.964	Volume: 337.375
Hydrophobic surface: 534.513	Hydrophilic surface: 59.313

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