MMsINC Database Search


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MMsINC code: MMs01176068

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O1CC(CC1)C(=O)N(Cc1cc2c(nc1)cccc2)C1CC1

InChI:

InChI=1/C18H20N2O2/c21-18(15-7-8-22-12-15)20(16-5-6-16)11-13-9-14-3-1-2-4-17(14)19-10-13/h1-4,9-10,15-16H,5-8,11-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.583 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.81567	SlogP: 3.0287	Reactive groups: 0

Topological Properties
Globularity: 0.103832	Sterimol/B1: 3.23143	Sterimol/B2: 3.54624	Sterimol/B3: 4.26762
Sterimol/B4: 6.37878	Sterimol/L: 14.4085

Surface and Volume Properties
Accessible surface: 522.124	Positive charged surface: 353.827	Negative charged surface: 162.883	Volume: 293.625
Hydrophobic surface: 432.484	Hydrophilic surface: 89.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.