MMsINC Database Search


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MMsINC code: MMs03942832

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1cc(ccc1NC(=O)C(CC)c1ccccc1)C

InChI:

InChI=1/C17H19NO2/c1-3-14(13-7-5-4-6-8-13)17(20)18-15-10-9-12(2)11-16(15)19/h4-11,14,19H,3H2,1-2H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7852 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.2453	SlogP: 3.83292	Reactive groups: 0

Topological Properties
Globularity: 0.0733267	Sterimol/B1: 2.22764	Sterimol/B2: 2.63866	Sterimol/B3: 4.51558
Sterimol/B4: 7.06478	Sterimol/L: 14.8549

Surface and Volume Properties
Accessible surface: 527.406	Positive charged surface: 331.144	Negative charged surface: 196.262	Volume: 278
Hydrophobic surface: 436.532	Hydrophilic surface: 90.874

Pharmacophoric Properties
Hydrogen bond donors: 2	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.