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MMsINC code: MMs01658431

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C18H22N2O3/c1-12-7-13(2)10-20(9-12)17(21)11-23-18(22)15-8-19-16-6-4-3-5-14(15)16/h3-6,8,12-13,19H,7,9-11H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9735 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.28078	SlogP: 2.8292	Reactive groups: 0

Topological Properties
Globularity: 0.0321126	Sterimol/B1: 2.19883	Sterimol/B2: 2.59514	Sterimol/B3: 4.91831
Sterimol/B4: 5.90485	Sterimol/L: 18.3303

Surface and Volume Properties
Accessible surface: 577.021	Positive charged surface: 365.016	Negative charged surface: 205.191	Volume: 309.5
Hydrophobic surface: 422.865	Hydrophilic surface: 154.156

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

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.