MMsINC Database Search


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MMsINC code: MMs01042278

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O=C(C)c1[nH]c(C)c(C(=O)NC(CC)C)c1C

InChI:

InChI=1/C13H20N2O2/c1-6-7(2)14-13(17)11-8(3)12(10(5)16)15-9(11)4/h7,15H,6H2,1-5H3,(H,14,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7475 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.76947	SlogP: 2.36244	Reactive groups: 0

Topological Properties
Globularity: 0.0701193	Sterimol/B1: 2.08956	Sterimol/B2: 2.601	Sterimol/B3: 4.36647
Sterimol/B4: 7.05864	Sterimol/L: 13.9256

Surface and Volume Properties
Accessible surface: 478.537	Positive charged surface: 303.914	Negative charged surface: 174.623	Volume: 248.75
Hydrophobic surface: 347.257	Hydrophilic surface: 131.28

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.