MMsINC Database Search


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MMsINC code: MMs02270326

Type: Neutral
Formula: C₂₂H₂₃N₂O₃+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)COC(=O)CC)c3C)C

InChI:

InChI=1/C22H22N2O3/c1-5-20(25)27-12-24-9-8-16-14(3)22-21(13(2)18(16)11-24)17-10-15(26-4)6-7-19(17)23-22/h6-11H,5,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9527 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.01839	SlogP: 4.56434	Reactive groups: 1

Topological Properties
Globularity: 0.0296733	Sterimol/B1: 2.55646	Sterimol/B2: 3.44075	Sterimol/B3: 4.07684
Sterimol/B4: 8.05306	Sterimol/L: 19.2335

Surface and Volume Properties
Accessible surface: 636.091	Positive charged surface: 435.695	Negative charged surface: 181.69	Volume: 356.75
Hydrophobic surface: 518.789	Hydrophilic surface: 117.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.