MMsINC Database Search


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MMsINC code: MMs00184822

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)C(C)(C)C)ccc1)cccc2

InChI:

InChI=1/C18H18N2O2/c1-18(2,3)17(21)19-13-8-6-7-12(11-13)16-20-14-9-4-5-10-15(14)22-16/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)=72.3675 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.51531	SlogP: 4.4794	Reactive groups: 0

Topological Properties
Globularity: 0.0333314	Sterimol/B1: 2.33951	Sterimol/B2: 2.55264	Sterimol/B3: 4.21434
Sterimol/B4: 8.53142	Sterimol/L: 16.6465

Surface and Volume Properties
Accessible surface: 561.206	Positive charged surface: 337.127	Negative charged surface: 224.08	Volume: 292.875
Hydrophobic surface: 444.447	Hydrophilic surface: 116.759

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.