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MMsINC code: MMs02925800

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(CCCC)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(C(O)=O)c1C

InChI:

InChI=1/C22H23NO3/c1-4-5-12-26-17-9-7-16(8-10-17)21-15(3)20(22(24)25)18-13-14(2)6-11-19(18)23-21/h6-11,13H,4-5,12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.411 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.06697	SlogP: 5.39574	Reactive groups: 0

Topological Properties
Globularity: 0.0184913	Sterimol/B1: 2.76648	Sterimol/B2: 3.40057	Sterimol/B3: 4.8347
Sterimol/B4: 5.35873	Sterimol/L: 20.7022

Surface and Volume Properties
Accessible surface: 647.161	Positive charged surface: 395.494	Negative charged surface: 242.971	Volume: 349.625
Hydrophobic surface: 518.446	Hydrophilic surface: 128.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02925801
PUBCHEM-ZINC02785455