MMsINC Database Search


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MMsINC code: MMs01507283

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(C(=O)NC(=O)NC)c1ccccc1)C(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H22N2O4/c1-13(2)14-9-11-16(12-10-14)19(24)26-17(15-7-5-4-6-8-15)18(23)22-20(25)21-3/h4-13,17H,1-3H3,(H2,21,22,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6138 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.43997	SlogP: 3.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0687363	Sterimol/B1: 2.8336	Sterimol/B2: 5.4303	Sterimol/B3: 5.73405
Sterimol/B4: 6.1325	Sterimol/L: 18.4247

Surface and Volume Properties
Accessible surface: 655.793	Positive charged surface: 417.461	Negative charged surface: 238.332	Volume: 346.625
Hydrophobic surface: 490.417	Hydrophilic surface: 165.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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.