MMsINC Database Search


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MMsINC code: MMs00997235

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCC)c1ccccc1

InChI:

InChI=1/C13H16N2O2/c1-2-14-13(17)10-8-12(16)15(9-10)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2846 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.768	SlogP: 1.1756	Reactive groups: 0

Topological Properties
Globularity: 0.0234912	Sterimol/B1: 2.91337	Sterimol/B2: 3.19886	Sterimol/B3: 4.11187
Sterimol/B4: 4.17336	Sterimol/L: 16.1872

Surface and Volume Properties
Accessible surface: 460.425	Positive charged surface: 303.335	Negative charged surface: 157.09	Volume: 231.5
Hydrophobic surface: 362.941	Hydrophilic surface: 97.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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.