MMsINC Database Search


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MMsINC code: MMs02821047

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)NCCNC(=O)COc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O4/c21-17(13-23-15-7-3-1-4-8-15)19-11-12-20-18(22)14-24-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7717 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.62512	SlogP: 1.3768	Reactive groups: 0

Topological Properties
Globularity: 0.00366771	Sterimol/B1: 2.37352	Sterimol/B2: 2.37839	Sterimol/B3: 3.45429
Sterimol/B4: 4.36533	Sterimol/L: 23.5282

Surface and Volume Properties
Accessible surface: 652.142	Positive charged surface: 400.281	Negative charged surface: 251.861	Volume: 318
Hydrophobic surface: 527.492	Hydrophilic surface: 124.65

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.