MMsINC Database Search


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MMsINC code: MMs00836658

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1CCC(CC1)(CNC(=O)Cc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-24-19-9-7-17(8-10-19)15-20(23)22-16-21(11-13-25-14-12-21)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5682 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.91637	SlogP: 3.10227	Reactive groups: 0

Topological Properties
Globularity: 0.0877591	Sterimol/B1: 3.37656	Sterimol/B2: 4.03331	Sterimol/B3: 4.61602
Sterimol/B4: 6.49452	Sterimol/L: 16.5749

Surface and Volume Properties
Accessible surface: 615.104	Positive charged surface: 435.866	Negative charged surface: 179.237	Volume: 344.75
Hydrophobic surface: 566.344	Hydrophilic surface: 48.76

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.