MMsINC Database Search


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MMsINC code: MMs01508245

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)CCC(=O)NNC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8648 kcal/mol

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

Topological Properties
Globularity: 0.0290934	Sterimol/B1: 2.87052	Sterimol/B2: 2.99498	Sterimol/B3: 4.51291
Sterimol/B4: 4.61949	Sterimol/L: 20.7747

Surface and Volume Properties
Accessible surface: 584.616	Positive charged surface: 359.892	Negative charged surface: 224.724	Volume: 293.875
Hydrophobic surface: 467.328	Hydrophilic surface: 117.288

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.