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MMsINC code: MMs02238059

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O1c2c(cccc2COCCN(CC)CC)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C22H25NO3/c1-3-23(4-2)13-14-25-16-18-11-8-12-19-20(24)15-21(26-22(18)19)17-9-6-5-7-10-17/h5-12,15H,3-4,13-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.305 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -5.217	SlogP: 4.4276	Reactive groups: 1

Topological Properties
Globularity: 0.0353981	Sterimol/B1: 2.79626	Sterimol/B2: 3.08657	Sterimol/B3: 4.20508
Sterimol/B4: 8.86123	Sterimol/L: 18.0064

Surface and Volume Properties
Accessible surface: 639.978	Positive charged surface: 409.945	Negative charged surface: 230.034	Volume: 358.625
Hydrophobic surface: 549.247	Hydrophilic surface: 90.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02238060
NCID-ZINC01580462