MMsINC Database Search


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MMsINC code: MMs00595855

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1CCC(CC1)(CNC(=O)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-2-25-19-10-8-17(9-11-19)20(23)22-16-21(12-14-24-15-13-21)18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3798 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.18211	SlogP: 3.5635	Reactive groups: 0

Topological Properties
Globularity: 0.108351	Sterimol/B1: 3.77929	Sterimol/B2: 4.79524	Sterimol/B3: 4.98715
Sterimol/B4: 5.83868	Sterimol/L: 16.8456

Surface and Volume Properties
Accessible surface: 612.763	Positive charged surface: 406.28	Negative charged surface: 206.484	Volume: 343.125
Hydrophobic surface: 536.186	Hydrophilic surface: 76.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.