MMsINC Database Search


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MMsINC code: MMs00107524

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-22-14-9-8-13(11-15(14)23-2)17(21)19-18-16(20)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.73 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.74563	SlogP: 1.70747	Reactive groups: 0

Topological Properties
Globularity: 0.0304212	Sterimol/B1: 1.969	Sterimol/B2: 3.61701	Sterimol/B3: 3.62191
Sterimol/B4: 7.57384	Sterimol/L: 17.7851

Surface and Volume Properties
Accessible surface: 588.818	Positive charged surface: 395.85	Negative charged surface: 192.967	Volume: 301.25
Hydrophobic surface: 476.745	Hydrophilic surface: 112.073

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.