MMsINC Database Search


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MMsINC code: MMs03945786

Type: Neutral
Formula: C₂₃H₂₃N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)Cc1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O/c1-17-11-13-20(14-12-17)26-16-23-24-21-9-5-6-10-22(21)25(23)15-19-8-4-3-7-18(19)2/h3-14H,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.355 kcal/mol

Physical Properties
Molecular Weight: 343.45 g/mol	logS: -6.04004	SlogP: 5.23234	Reactive groups: 0

Topological Properties
Globularity: 0.101195	Sterimol/B1: 3.72627	Sterimol/B2: 4.91761	Sterimol/B3: 6.24477
Sterimol/B4: 6.40493	Sterimol/L: 16.7431

Surface and Volume Properties
Accessible surface: 634.071	Positive charged surface: 384.139	Negative charged surface: 249.932	Volume: 355.875
Hydrophobic surface: 584.711	Hydrophilic surface: 49.36

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.