MMsINC Database Search


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MMsINC code: MMs00978002

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.594 kcal/mol

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

Topological Properties
Globularity: 0.046783	Sterimol/B1: 1.969	Sterimol/B2: 3.02729	Sterimol/B3: 3.53977
Sterimol/B4: 7.13235	Sterimol/L: 15.7162

Surface and Volume Properties
Accessible surface: 528.787	Positive charged surface: 319.559	Negative charged surface: 209.228	Volume: 294.625
Hydrophobic surface: 451.051	Hydrophilic surface: 77.736

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.