MMsINC Database Search


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MMsINC code: MMs00605211

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)CC(C)C)cc2

InChI:

InChI=1/C18H18N2O2/c1-12(2)10-17(21)19-14-8-9-16-15(11-14)20-18(22-16)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3044 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -6.14221	SlogP: 4.4794	Reactive groups: 0

Topological Properties
Globularity: 0.02535	Sterimol/B1: 2.59588	Sterimol/B2: 3.49178	Sterimol/B3: 3.93207
Sterimol/B4: 6.69415	Sterimol/L: 18.1591

Surface and Volume Properties
Accessible surface: 567.996	Positive charged surface: 355.471	Negative charged surface: 212.525	Volume: 292.75
Hydrophobic surface: 455.923	Hydrophilic surface: 112.073

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.