MMsINC Database Search


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MMsINC code: MMs01505976

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O4/c1-11-4-6-12(7-5-11)16(20)18-19-17(21)13-8-14(22-2)10-15(9-13)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4554 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.15808	SlogP: 2.08702	Reactive groups: 0

Topological Properties
Globularity: 0.00430765	Sterimol/B1: 2.37941	Sterimol/B2: 2.51216	Sterimol/B3: 3.84279
Sterimol/B4: 5.58292	Sterimol/L: 18.9846

Surface and Volume Properties
Accessible surface: 590.23	Positive charged surface: 378.14	Negative charged surface: 212.09	Volume: 300.5
Hydrophobic surface: 473.996	Hydrophilic surface: 116.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.