MMsINC Database Search


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MMsINC code: MMs01627585

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(C)c1ccccc1C(=O)NCC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C19H25NO2/c1-22-17-5-3-2-4-16(17)18(21)20-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(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)=78.5939 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -5.29911	SlogP: 3.6414	Reactive groups: 0

Topological Properties
Globularity: 0.0698836	Sterimol/B1: 2.56958	Sterimol/B2: 3.62488	Sterimol/B3: 3.62539
Sterimol/B4: 6.90557	Sterimol/L: 14.8484

Surface and Volume Properties
Accessible surface: 536.453	Positive charged surface: 408.284	Negative charged surface: 128.169	Volume: 303.75
Hydrophobic surface: 501.913	Hydrophilic surface: 34.54

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.