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MMsINC code: MMs02861802

Type: Neutral
Formula: C₂₂H₂₉NO₃

SMILES:

O(C)c1ccc(cc1)C(C(OC(CN(CC)CC)C)=O)c1ccccc1

InChI:

InChI=1/C22H29NO3/c1-5-23(6-2)16-17(3)26-22(24)21(18-10-8-7-9-11-18)19-12-14-20(25-4)15-13-19/h7-15,17,21H,5-6,16H2,1-4H3/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.283 kcal/mol

Physical Properties
Molecular Weight: 355.478 g/mol	logS: -4.40044	SlogP: 4.1006	Reactive groups: 0

Topological Properties
Globularity: 0.194898	Sterimol/B1: 2.49718	Sterimol/B2: 3.68185	Sterimol/B3: 6.32638
Sterimol/B4: 8.02492	Sterimol/L: 15.8471

Surface and Volume Properties
Accessible surface: 636.791	Positive charged surface: 443.317	Negative charged surface: 193.474	Volume: 372
Hydrophobic surface: 547.518	Hydrophilic surface: 89.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02861803
PUBCHEM-ZINC02037253