MMsINC Database Search


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MMsINC code: MMs00275974

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)Cc1ccccc1)CCNC(=O)c1cccnc1

InChI:

InChI=1/C16H16N2O3/c19-15(11-13-5-2-1-3-6-13)21-10-9-18-16(20)14-7-4-8-17-12-14/h1-8,12H,9-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1027 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.51041	SlogP: 1.59727	Reactive groups: 1

Topological Properties
Globularity: 0.0314765	Sterimol/B1: 2.90846	Sterimol/B2: 3.7854	Sterimol/B3: 3.81074
Sterimol/B4: 5.48445	Sterimol/L: 17.9867

Surface and Volume Properties
Accessible surface: 558.142	Positive charged surface: 370.613	Negative charged surface: 187.528	Volume: 278
Hydrophobic surface: 469.36	Hydrophilic surface: 88.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.