MMsINC Database Search


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MMsINC code: MMs03552649

Type: Neutral
Formula: C₂₃H₂₃N₂O₂+

SMILES:

O(CC[n+]1c2c([nH]c1C(O)c1ccccc1)cccc2)c1ccccc1C

InChI:

InChI=1/C23H22N2O2/c1-17-9-5-8-14-21(17)27-16-15-25-20-13-7-6-12-19(20)24-23(25)22(26)18-10-3-2-4-11-18/h2-14,22,26H,15-16H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.188 kcal/mol

Physical Properties
Molecular Weight: 359.449 g/mol	logS: -5.05013	SlogP: 4.28642	Reactive groups: 0

Topological Properties
Globularity: 0.187278	Sterimol/B1: 2.22007	Sterimol/B2: 5.04171	Sterimol/B3: 6.61759
Sterimol/B4: 7.56198	Sterimol/L: 14.9336

Surface and Volume Properties
Accessible surface: 616.512	Positive charged surface: 373.537	Negative charged surface: 242.975	Volume: 364.625
Hydrophobic surface: 536.148	Hydrophilic surface: 80.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.