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MMsINC code: MMs01611057

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

o1c(ccc1C)CN(C(=O)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H20N2O2/c1-13-7-9-15(22-13)12-20(2)18(21)10-8-14-11-19-17-6-4-3-5-16(14)17/h3-7,9,11,19H,8,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5171 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.49117	SlogP: 3.92689	Reactive groups: 0

Topological Properties
Globularity: 0.0664578	Sterimol/B1: 2.53696	Sterimol/B2: 3.48405	Sterimol/B3: 4.91742
Sterimol/B4: 5.22761	Sterimol/L: 18.0389

Surface and Volume Properties
Accessible surface: 583.967	Positive charged surface: 375.299	Negative charged surface: 203.55	Volume: 300.75
Hydrophobic surface: 499.129	Hydrophilic surface: 84.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.