MMsINC Database Search


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MMsINC code: MMs03316328

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C(=O)CNC(=O)Cc1c2c([nH]c1)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6066 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.61776	SlogP: 1.38967	Reactive groups: 1

Topological Properties
Globularity: 0.0406343	Sterimol/B1: 2.33967	Sterimol/B2: 4.11578	Sterimol/B3: 4.13091
Sterimol/B4: 5.26841	Sterimol/L: 17.4081

Surface and Volume Properties
Accessible surface: 522.663	Positive charged surface: 343.121	Negative charged surface: 175.796	Volume: 251.875
Hydrophobic surface: 363.264	Hydrophilic surface: 159.399

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.