MMsINC Database Search


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MMsINC code: MMs02345211

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(C(N(C(=O)C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-13(19)18(2)16(14-9-5-3-6-10-14)17(20)15-11-7-4-8-12-15/h3-12,16-17,20H,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.271 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -2.99774	SlogP: 3.1306	Reactive groups: 0

Topological Properties
Globularity: 0.223303	Sterimol/B1: 2.49575	Sterimol/B2: 3.7617	Sterimol/B3: 4.89949
Sterimol/B4: 6.10418	Sterimol/L: 14.1481

Surface and Volume Properties
Accessible surface: 486.408	Positive charged surface: 281.526	Negative charged surface: 204.882	Volume: 274.5
Hydrophobic surface: 415.766	Hydrophilic surface: 70.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.