MMsINC Database Search


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MMsINC code: MMs01709455

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CCNC(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C18H20N2O3/c1-23-12-11-19-17(21)13-20-18(22)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.566 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.2726	SlogP: 1.846	Reactive groups: 0

Topological Properties
Globularity: 0.00857199	Sterimol/B1: 2.41941	Sterimol/B2: 3.58147	Sterimol/B3: 4.23556
Sterimol/B4: 4.7505	Sterimol/L: 21.4457

Surface and Volume Properties
Accessible surface: 616.08	Positive charged surface: 392.729	Negative charged surface: 212.009	Volume: 309.5
Hydrophobic surface: 511.479	Hydrophilic surface: 104.601

Pharmacophoric Properties
Hydrogen bond donors: 2	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.