MMsINC Database Search


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MMsINC code: MMs02754457

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

o1nc(cc1C)C(=O)NC(C)c1ccc(cc1)CCC

InChI:

InChI=1/C16H20N2O2/c1-4-5-13-6-8-14(9-7-13)12(3)17-16(19)15-10-11(2)20-18-15/h6-10,12H,4-5H2,1-3H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7861 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.24314	SlogP: 3.52199	Reactive groups: 0

Topological Properties
Globularity: 0.0402253	Sterimol/B1: 2.70437	Sterimol/B2: 3.37259	Sterimol/B3: 3.62029
Sterimol/B4: 5.83903	Sterimol/L: 18.5449

Surface and Volume Properties
Accessible surface: 556.512	Positive charged surface: 331.27	Negative charged surface: 225.242	Volume: 278.5
Hydrophobic surface: 444.543	Hydrophilic surface: 111.969

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.