MMsINC Database Search


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MMsINC code: MMs02160353

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C(=O)c1cc(cnc1)C#CCOC(=O)Nc1ccccc1)CC

InChI:

InChI=1/C18H16N2O4/c1-2-23-17(21)15-11-14(12-19-13-15)7-6-10-24-18(22)20-16-8-4-3-5-9-16/h3-5,8-9,11-13H,2,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2487 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.81073	SlogP: 2.85851	Reactive groups: 0

Topological Properties
Globularity: 0.00688745	Sterimol/B1: 2.63066	Sterimol/B2: 2.81404	Sterimol/B3: 3.63327
Sterimol/B4: 4.31976	Sterimol/L: 23.1337

Surface and Volume Properties
Accessible surface: 636.575	Positive charged surface: 410.366	Negative charged surface: 226.209	Volume: 312.625
Hydrophobic surface: 468.433	Hydrophilic surface: 168.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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.