MMsINC Database Search


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MMsINC code: MMs01375848

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1NCCN(C(=O)c2ccc(cc2)-c2ccccc2)C1CC(OC)=O

InChI:

InChI=1/C20H20N2O4/c1-26-18(23)13-17-19(24)21-11-12-22(17)20(25)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.386 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.4629	SlogP: 1.8573	Reactive groups: 1

Topological Properties
Globularity: 0.0379322	Sterimol/B1: 2.12773	Sterimol/B2: 2.51756	Sterimol/B3: 4.39421
Sterimol/B4: 9.18365	Sterimol/L: 16.5061

Surface and Volume Properties
Accessible surface: 593.394	Positive charged surface: 366.066	Negative charged surface: 215.929	Volume: 332.625
Hydrophobic surface: 475.593	Hydrophilic surface: 117.801

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.