MMsINC Database Search


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MMsINC code: MMs00853342

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N(CC)CC

InChI:

InChI=1/C13H20N2O2/c1-6-15(7-2)13(17)12-8(3)11(10(5)16)9(4)14-12/h14H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8687 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.46171	SlogP: 2.31614	Reactive groups: 0

Topological Properties
Globularity: 0.18559	Sterimol/B1: 3.3775	Sterimol/B2: 3.46812	Sterimol/B3: 4.93519
Sterimol/B4: 5.21404	Sterimol/L: 13.0764

Surface and Volume Properties
Accessible surface: 470.222	Positive charged surface: 298.294	Negative charged surface: 171.928	Volume: 247.25
Hydrophobic surface: 341.53	Hydrophilic surface: 128.692

Pharmacophoric Properties
Hydrogen bond donors: 1	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.