MMsINC Database Search


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MMsINC code: MMs01306712

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

OCCNC(=O)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C13H20N2O2/c1-3-15(4-2)12-7-5-11(6-8-12)13(17)14-9-10-16/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8209 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.9103	SlogP: 1.2549	Reactive groups: 0

Topological Properties
Globularity: 0.0413094	Sterimol/B1: 2.18243	Sterimol/B2: 2.48115	Sterimol/B3: 3.87633
Sterimol/B4: 6.70187	Sterimol/L: 14.8794

Surface and Volume Properties
Accessible surface: 488.336	Positive charged surface: 349.99	Negative charged surface: 138.345	Volume: 248.75
Hydrophobic surface: 339.429	Hydrophilic surface: 148.907

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.