MMsINC Database Search


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MMsINC code: MMs01206985

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)C(C)C)ccc1)c(ccc2)C

InChI:

InChI=1/C18H18N2O2/c1-11(2)17(21)19-14-8-5-7-13(10-14)18-20-16-12(3)6-4-9-15(16)22-18/h4-11H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9413 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.47401	SlogP: 4.39772	Reactive groups: 0

Topological Properties
Globularity: 0.0149752	Sterimol/B1: 2.61283	Sterimol/B2: 3.17124	Sterimol/B3: 4.96927
Sterimol/B4: 6.06223	Sterimol/L: 16.6781

Surface and Volume Properties
Accessible surface: 566.942	Positive charged surface: 353.065	Negative charged surface: 213.878	Volume: 294.25
Hydrophobic surface: 462.555	Hydrophilic surface: 104.387

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.