MMsINC Database Search


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MMsINC code: MMs02229559

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(NC(=O)c2ccccc2)C(c2c(C1)cccc2)C(OC)=O

InChI:

InChI=1/C18H16N2O4/c1-24-18(23)16-14-10-6-5-9-13(14)11-15(21)20(16)19-17(22)12-7-3-2-4-8-12/h2-10,16H,11H2,1H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.188 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.06945	SlogP: 1.72587	Reactive groups: 0

Topological Properties
Globularity: 0.106077	Sterimol/B1: 2.16536	Sterimol/B2: 4.02069	Sterimol/B3: 4.13075
Sterimol/B4: 8.19371	Sterimol/L: 15.8874

Surface and Volume Properties
Accessible surface: 562.182	Positive charged surface: 332.053	Negative charged surface: 230.128	Volume: 299.75
Hydrophobic surface: 473.229	Hydrophilic surface: 88.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.