MMsINC Database Search


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MMsINC code: MMs03003487

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OCCN(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C11H16N2O2/c1-9-3-5-10(6-4-9)12-11(15)13(2)7-8-14/h3-6,14H,7-8H2,1-2H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8093 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.59358	SlogP: 1.45102	Reactive groups: 0

Topological Properties
Globularity: 0.0421486	Sterimol/B1: 3.09454	Sterimol/B2: 3.0979	Sterimol/B3: 3.24911
Sterimol/B4: 4.61937	Sterimol/L: 13.8612

Surface and Volume Properties
Accessible surface: 451.328	Positive charged surface: 329.004	Negative charged surface: 122.324	Volume: 212.5
Hydrophobic surface: 374.763	Hydrophilic surface: 76.565

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.