MMsINC Database Search


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MMsINC code: MMs02989684

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C)c1cc(ccc1)C(=O)N=C1C=C(C(C)C)C(=O)C(=C1)C(C)C

InChI:

InChI=1/C20H23NO3/c1-12(2)17-10-15(11-18(13(3)4)19(17)22)21-20(23)14-7-6-8-16(9-14)24-5/h6-13H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8437 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.80886	SlogP: 4.0239	Reactive groups: 1

Topological Properties
Globularity: 0.0691631	Sterimol/B1: 2.44737	Sterimol/B2: 2.5526	Sterimol/B3: 5.22561
Sterimol/B4: 7.82989	Sterimol/L: 17.2439

Surface and Volume Properties
Accessible surface: 609.221	Positive charged surface: 405.663	Negative charged surface: 203.558	Volume: 330.375
Hydrophobic surface: 469.336	Hydrophilic surface: 139.885

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