MMsINC Database Search


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MMsINC code: MMs03551574

Type: Neutral
Formula: C₂₃H₂₃N₂O+

SMILES:

OC(c1ccccc1)c1[n+](c2c([nH]1)cccc2)Cc1cc(ccc1C)C

InChI:

InChI=1/C23H22N2O/c1-16-12-13-17(2)19(14-16)15-25-21-11-7-6-10-20(21)24-23(25)22(26)18-8-4-3-5-9-18/h3-14,22,26H,15H2,1-2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.575 kcal/mol

Physical Properties
Molecular Weight: 343.45 g/mol	logS: -5.76068	SlogP: 4.56414	Reactive groups: 0

Topological Properties
Globularity: 0.136719	Sterimol/B1: 3.9554	Sterimol/B2: 4.10888	Sterimol/B3: 5.15613
Sterimol/B4: 7.62907	Sterimol/L: 15.1839

Surface and Volume Properties
Accessible surface: 585.608	Positive charged surface: 331.839	Negative charged surface: 253.769	Volume: 351.875
Hydrophobic surface: 515.693	Hydrophilic surface: 69.915

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.