MMsINC Database Search


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MMsINC code: MMs03432817

Type: Neutral
Formula: C₂₃H₂₃N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)C[n+]1c2c([nH]c1-c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C23H22N2O3/c1-26-18-11-9-17(10-12-18)23-24-19-6-4-5-7-20(19)25(23)15-16-8-13-21(27-2)22(14-16)28-3/h4-14H,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.455 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -6.2789	SlogP: 4.4629	Reactive groups: 0

Topological Properties
Globularity: 0.127214	Sterimol/B1: 3.048	Sterimol/B2: 4.5883	Sterimol/B3: 6.40523
Sterimol/B4: 7.0023	Sterimol/L: 15.3758

Surface and Volume Properties
Accessible surface: 619.979	Positive charged surface: 454.142	Negative charged surface: 165.837	Volume: 368.375
Hydrophobic surface: 544.082	Hydrophilic surface: 75.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.