MMsINC Database Search


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MMsINC code: MMs02789342

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)CC)cc1)cc(cc2C)C

InChI:

InChI=1/C18H18N2O2/c1-4-16(21)19-14-7-5-13(6-8-14)18-20-15-10-11(2)9-12(3)17(15)22-18/h5-10H,4H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1873 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.74616	SlogP: 4.46014	Reactive groups: 0

Topological Properties
Globularity: 0.0113837	Sterimol/B1: 2.54955	Sterimol/B2: 3.3389	Sterimol/B3: 3.77293
Sterimol/B4: 5.46999	Sterimol/L: 19.163

Surface and Volume Properties
Accessible surface: 578.766	Positive charged surface: 369.973	Negative charged surface: 208.794	Volume: 292.5
Hydrophobic surface: 479.103	Hydrophilic surface: 99.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.