MMsINC Database Search


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MMsINC code: MMs00978003

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C18H20N2O2/c1-10-9-14-7-5-6-8-15(14)20(10)18(22)17-11(2)16(13(4)21)12(3)19-17/h5-8,10,19H,9H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.481 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.14223	SlogP: 3.42551	Reactive groups: 0

Topological Properties
Globularity: 0.0478013	Sterimol/B1: 2.01675	Sterimol/B2: 2.92716	Sterimol/B3: 3.61506
Sterimol/B4: 7.22663	Sterimol/L: 15.7178

Surface and Volume Properties
Accessible surface: 527.546	Positive charged surface: 316.157	Negative charged surface: 211.389	Volume: 294.375
Hydrophobic surface: 447.514	Hydrophilic surface: 80.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.