MMsINC Database Search


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MMsINC code: MMs00099181

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCN(CC1)C(C(=O)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-2-24-18-10-8-17(9-11-18)20(22)19(16-6-4-3-5-7-16)21-12-14-23-15-13-21/h3-11,19H,2,12-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.272 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.02465	SlogP: 3.437	Reactive groups: 0

Topological Properties
Globularity: 0.103804	Sterimol/B1: 2.88382	Sterimol/B2: 4.94749	Sterimol/B3: 5.16271
Sterimol/B4: 6.80426	Sterimol/L: 16.2307

Surface and Volume Properties
Accessible surface: 589.939	Positive charged surface: 408.981	Negative charged surface: 180.957	Volume: 328
Hydrophobic surface: 529.641	Hydrophilic surface: 60.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.