MMsINC Database Search


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MMsINC code: MMs00978006

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCCC

InChI:

InChI=1/C13H20N2O2/c1-5-6-7-14-13(17)12-8(2)11(10(4)16)9(3)15-12/h15H,5-7H2,1-4H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5703 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.95748	SlogP: 2.36404	Reactive groups: 0

Topological Properties
Globularity: 0.0310601	Sterimol/B1: 3.00872	Sterimol/B2: 3.37104	Sterimol/B3: 4.18561
Sterimol/B4: 5.07941	Sterimol/L: 16.5233

Surface and Volume Properties
Accessible surface: 509.372	Positive charged surface: 341.392	Negative charged surface: 167.98	Volume: 248.875
Hydrophobic surface: 384.494	Hydrophilic surface: 124.878

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

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.