MMsINC Database Search


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MMsINC code: MMs02364832

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

Oc1cc(NC(=O)N(CC)CC)ccc1

InChI:

InChI=1/C11H16N2O2/c1-3-13(4-2)11(15)12-9-6-5-7-10(14)8-9/h5-8,14H,3-4H2,1-2H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5752 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.61467	SlogP: 2.2659	Reactive groups: 0

Topological Properties
Globularity: 0.135729	Sterimol/B1: 2.26764	Sterimol/B2: 2.51417	Sterimol/B3: 4.51228
Sterimol/B4: 5.9433	Sterimol/L: 12.4697

Surface and Volume Properties
Accessible surface: 440.313	Positive charged surface: 296.57	Negative charged surface: 143.743	Volume: 211.375
Hydrophobic surface: 320.358	Hydrophilic surface: 119.955

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.