MMsINC Database Search


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MMsINC code: MMs01463511

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1CCC(OC(=O)c2cn(nc2-c2ccc(cc2)C)-c2ccccc2)C1=O

InChI:

InChI=1/C21H18N2O4/c1-14-7-9-15(10-8-14)19-17(20(24)27-18-11-12-26-21(18)25)13-23(22-19)16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.395 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.5484	SlogP: 3.32002	Reactive groups: 0

Topological Properties
Globularity: 0.0405242	Sterimol/B1: 2.29772	Sterimol/B2: 3.35257	Sterimol/B3: 3.63647
Sterimol/B4: 11.999	Sterimol/L: 16.1933

Surface and Volume Properties
Accessible surface: 640.992	Positive charged surface: 358.731	Negative charged surface: 282.261	Volume: 340.75
Hydrophobic surface: 526.452	Hydrophilic surface: 114.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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.