MMsINC Database Search


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MMsINC code: MMs00359251

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C19H25NO2/c1-22-17-4-2-13(3-5-17)12-20-18(21)19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-12H2,1H3,(H,20,21)/t14-,15+,16-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7183 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.97926	SlogP: 3.7942	Reactive groups: 0

Topological Properties
Globularity: 0.0989213	Sterimol/B1: 2.53516	Sterimol/B2: 3.63023	Sterimol/B3: 4.16571
Sterimol/B4: 5.85968	Sterimol/L: 16.2428

Surface and Volume Properties
Accessible surface: 550.155	Positive charged surface: 416.091	Negative charged surface: 134.064	Volume: 305.125
Hydrophobic surface: 504.699	Hydrophilic surface: 45.456

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.