MMsINC Database Search


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MMsINC code: MMs01468910

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)NC(CC)C)cccc2

InChI:

InChI=1/C16H19NO2/c1-4-11(2)17-16(18)14-9-12-7-5-6-8-13(12)10-15(14)19-3/h5-11H,4H2,1-3H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4754 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -4.31546	SlogP: 3.3767	Reactive groups: 0

Topological Properties
Globularity: 0.0794522	Sterimol/B1: 2.11498	Sterimol/B2: 4.1075	Sterimol/B3: 5.48146
Sterimol/B4: 7.47659	Sterimol/L: 14.125

Surface and Volume Properties
Accessible surface: 509.93	Positive charged surface: 340.854	Negative charged surface: 159.463	Volume: 266.625
Hydrophobic surface: 437.635	Hydrophilic surface: 72.295

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

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.