MMsINC Database Search


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MMsINC code: MMs00663876

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O1CCN(CC1)C(=O)CC(Cc1ccccc1)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C23H29NO3/c1-18(2)27-22-10-8-20(9-11-22)21(16-19-6-4-3-5-7-19)17-23(25)24-12-14-26-15-13-24/h3-11,18,21H,12-17H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.915 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -4.38207	SlogP: 4.04897	Reactive groups: 0

Topological Properties
Globularity: 0.100704	Sterimol/B1: 3.16422	Sterimol/B2: 4.98252	Sterimol/B3: 5.8327
Sterimol/B4: 6.77518	Sterimol/L: 16.9337

Surface and Volume Properties
Accessible surface: 675.401	Positive charged surface: 474.07	Negative charged surface: 201.331	Volume: 382.125
Hydrophobic surface: 596.946	Hydrophilic surface: 78.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.