MMsINC Database Search


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MMsINC code: MMs01405665

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)c1cc(OC)c(OCC#N)cc1

InChI:

InChI=1/C18H18N2O4/c1-3-23-15-7-5-4-6-14(15)20-18(21)13-8-9-16(24-11-10-19)17(12-13)22-2/h4-9,12H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.167 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.21059	SlogP: 3.24858	Reactive groups: 0

Topological Properties
Globularity: 0.026739	Sterimol/B1: 2.05364	Sterimol/B2: 2.49658	Sterimol/B3: 3.6657
Sterimol/B4: 8.74772	Sterimol/L: 17.0805

Surface and Volume Properties
Accessible surface: 614.005	Positive charged surface: 405.508	Negative charged surface: 208.497	Volume: 315.125
Hydrophobic surface: 443.125	Hydrophilic surface: 170.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.