MMsINC Database Search


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MMsINC code: MMs01725555

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(C(Cc1ccccc1)(C(CN(C)C)C)c1ccccc1)C(=O)CC

InChI:

InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.018 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.10654	SlogP: 4.58697	Reactive groups: 1

Topological Properties
Globularity: 0.380874	Sterimol/B1: 2.54307	Sterimol/B2: 2.76854	Sterimol/B3: 6.2394
Sterimol/B4: 8.42176	Sterimol/L: 13.6588

Surface and Volume Properties
Accessible surface: 567.317	Positive charged surface: 402.18	Negative charged surface: 165.137	Volume: 359
Hydrophobic surface: 530.911	Hydrophilic surface: 36.406

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

MMs01725556
FDA-ZINC01530769