MMsINC Database Search


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MMsINC code: MMs02215842

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)Nc2ccc(cc2)CCO)cc1)CC

InChI:

InChI=1/C18H20N2O4/c1-2-24-17(22)14-5-9-16(10-6-14)20-18(23)19-15-7-3-13(4-8-15)11-12-21/h3-10,21H,2,11-12H2,1H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8525 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.79348	SlogP: 3.04207	Reactive groups: 0

Topological Properties
Globularity: 0.0276318	Sterimol/B1: 2.51025	Sterimol/B2: 3.13494	Sterimol/B3: 4.34633
Sterimol/B4: 4.70726	Sterimol/L: 21.8959

Surface and Volume Properties
Accessible surface: 621.496	Positive charged surface: 413.307	Negative charged surface: 208.189	Volume: 317.375
Hydrophobic surface: 444.812	Hydrophilic surface: 176.684

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.