MMsINC Database Search


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MMsINC code: MMs01050939

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5733 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.37441	SlogP: 1.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0665532	Sterimol/B1: 2.44466	Sterimol/B2: 2.45827	Sterimol/B3: 4.29477
Sterimol/B4: 5.21879	Sterimol/L: 14.8847

Surface and Volume Properties
Accessible surface: 478.749	Positive charged surface: 310.474	Negative charged surface: 168.274	Volume: 231.875
Hydrophobic surface: 349.562	Hydrophilic surface: 129.187

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.