MMsINC Database Search


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MMsINC code: MMs00053593

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C(=O)C)c1cc2c([nH]cc2CCNC(=O)C)cc1

InChI:

InChI=1/C14H16N2O3/c1-9(17)15-6-5-11-8-16-14-4-3-12(7-13(11)14)19-10(2)18/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8951 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.24326	SlogP: 1.77177	Reactive groups: 0

Topological Properties
Globularity: 0.0608879	Sterimol/B1: 3.34472	Sterimol/B2: 3.50737	Sterimol/B3: 3.74909
Sterimol/B4: 7.58205	Sterimol/L: 14.2237

Surface and Volume Properties
Accessible surface: 517.98	Positive charged surface: 323.479	Negative charged surface: 190.352	Volume: 252.375
Hydrophobic surface: 370.417	Hydrophilic surface: 147.563

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.