MMsINC Database Search


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MMsINC code: MMs02235589

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c23-17-20(18(24)22-19(25)21-17,12-11-15-7-3-1-4-8-15)13-14-26-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.12 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.54991	SlogP: 2.44067	Reactive groups: 0

Topological Properties
Globularity: 0.0672922	Sterimol/B1: 3.38796	Sterimol/B2: 4.0975	Sterimol/B3: 4.13042
Sterimol/B4: 6.96668	Sterimol/L: 18.7122

Surface and Volume Properties
Accessible surface: 605.599	Positive charged surface: 323.266	Negative charged surface: 282.333	Volume: 328.875
Hydrophobic surface: 450.425	Hydrophilic surface: 155.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.