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MMsINC code: MMs01350407

Type: Neutral
Formula: C₂₂H₂₂NO₃+

SMILES:

Oc1ccc2c(cccc2)c1C[NH+]1Cc2c(CC1C(OC)=O)cccc2

InChI:

InChI=1/C22H21NO3/c1-26-22(25)20-12-16-7-2-3-8-17(16)13-23(20)14-19-18-9-5-4-6-15(18)10-11-21(19)24/h2-11,20,24H,12-14H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4097 kcal/mol

Physical Properties
Molecular Weight: 348.422 g/mol	logS: -5.10781	SlogP: 2.76097	Reactive groups: 0

Topological Properties
Globularity: 0.160443	Sterimol/B1: 2.13395	Sterimol/B2: 4.5608	Sterimol/B3: 4.83799
Sterimol/B4: 10.9628	Sterimol/L: 15.6025

Surface and Volume Properties
Accessible surface: 607.115	Positive charged surface: 387.815	Negative charged surface: 209.298	Volume: 344.375
Hydrophobic surface: 552.325	Hydrophilic surface: 54.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01350408
ENAMINE-ZINC03285597