MMsINC Database Search


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MMsINC code: MMs00110252

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)CCc1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-22-15-9-5-8-14(12-15)17(21)19-18-16(20)11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.196 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.57717	SlogP: 2.08897	Reactive groups: 0

Topological Properties
Globularity: 0.0248371	Sterimol/B1: 2.94403	Sterimol/B2: 3.61662	Sterimol/B3: 3.61805
Sterimol/B4: 5.00502	Sterimol/L: 20.6531

Surface and Volume Properties
Accessible surface: 577.225	Positive charged surface: 358.499	Negative charged surface: 218.726	Volume: 292
Hydrophobic surface: 466.286	Hydrophilic surface: 110.939

Pharmacophoric Properties
Hydrogen bond donors: 2	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.