MMsINC Database Search


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MMsINC code: MMs03025093

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

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

InChI:

InChI=1/C22H27NO2/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/h6-15H,2,5,16-17H2,1,3-4H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.895 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.20882	SlogP: 4.50707	Reactive groups: 1

Topological Properties
Globularity: 0.47104	Sterimol/B1: 2.48202	Sterimol/B2: 2.55059	Sterimol/B3: 6.68422
Sterimol/B4: 9.04399	Sterimol/L: 13.2026

Surface and Volume Properties
Accessible surface: 591.035	Positive charged surface: 405.792	Negative charged surface: 185.243	Volume: 356
Hydrophobic surface: 554.521	Hydrophilic surface: 36.514

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

MMs03025094
PUBCHEM-ZINC03623588