MMsINC Database Search


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MMsINC code: MMs01004475

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(CCc2ccccc2)C(=O)Nc2c1ccc(c2)C(OC)=O

InChI:

InChI=1/C18H16N2O4/c1-24-17(22)13-7-8-14-15(11-13)19-18(23)20(16(14)21)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3057 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.04301	SlogP: 2.70357	Reactive groups: 0

Topological Properties
Globularity: 0.0136632	Sterimol/B1: 2.42908	Sterimol/B2: 3.2033	Sterimol/B3: 3.57163
Sterimol/B4: 4.79693	Sterimol/L: 19.61

Surface and Volume Properties
Accessible surface: 567.944	Positive charged surface: 354.923	Negative charged surface: 213.021	Volume: 301.875
Hydrophobic surface: 439.882	Hydrophilic surface: 128.062

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.