MMsINC Database Search


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MMsINC code: MMs00859970

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1Nc1ccccc1)CC

InChI:

InChI=1/C20H18N2O4/c1-3-26-20(24)16-12-21-17-10-9-13(19(23)25-2)11-15(17)18(16)22-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.154 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.68441	SlogP: 3.9417	Reactive groups: 0

Topological Properties
Globularity: 0.0715878	Sterimol/B1: 3.36426	Sterimol/B2: 3.87581	Sterimol/B3: 4.52122
Sterimol/B4: 8.31283	Sterimol/L: 18.1186

Surface and Volume Properties
Accessible surface: 618.577	Positive charged surface: 421.058	Negative charged surface: 194.455	Volume: 332.125
Hydrophobic surface: 498.94	Hydrophilic surface: 119.637

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.