MMsINC Database Search


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MMsINC code: MMs01292136

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C1CC(CC(=O)C1=Cc1c2c(n(c1)C)cccc2)(C)C

InChI:

InChI=1/C18H19NO2/c1-18(2)9-16(20)14(17(21)10-18)8-12-11-19(3)15-7-5-4-6-13(12)15/h4-8,11H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5843 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.86535	SlogP: 3.8791	Reactive groups: 1

Topological Properties
Globularity: 0.0949284	Sterimol/B1: 2.54458	Sterimol/B2: 3.69358	Sterimol/B3: 5.38463
Sterimol/B4: 6.15012	Sterimol/L: 14.6263

Surface and Volume Properties
Accessible surface: 509.398	Positive charged surface: 324.401	Negative charged surface: 180.589	Volume: 284.375
Hydrophobic surface: 413.327	Hydrophilic surface: 96.071

Pharmacophoric Properties
Hydrogen bond donors: 0	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.