MMsINC Database Search


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MMsINC code: MMs01631664

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C19H25NO2/c1-2-22-17-6-4-3-5-16(17)18(21)20-19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H,20,21)/t13-,14+,15-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9734 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.73508	SlogP: 3.7839	Reactive groups: 0

Topological Properties
Globularity: 0.0827609	Sterimol/B1: 2.02825	Sterimol/B2: 3.62382	Sterimol/B3: 3.62638
Sterimol/B4: 8.90821	Sterimol/L: 13.7385

Surface and Volume Properties
Accessible surface: 542.605	Positive charged surface: 404.548	Negative charged surface: 138.057	Volume: 304.125
Hydrophobic surface: 502.245	Hydrophilic surface: 40.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.