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MMsINC code: MMs03680330

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(C(=O)c1c(cc(nc1C)C(C)C)CN1CCCCC1)CC

InChI:

InChI=1/C18H28N2O2/c1-5-22-18(21)17-14(4)19-16(13(2)3)11-15(17)12-20-9-7-6-8-10-20/h11,13H,5-10,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7421 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -2.4916	SlogP: 3.94242	Reactive groups: 0

Topological Properties
Globularity: 0.166896	Sterimol/B1: 2.38401	Sterimol/B2: 2.48742	Sterimol/B3: 5.38335
Sterimol/B4: 10.1861	Sterimol/L: 13.5666

Surface and Volume Properties
Accessible surface: 584.88	Positive charged surface: 441.18	Negative charged surface: 143.7	Volume: 323.5
Hydrophobic surface: 489.075	Hydrophilic surface: 95.805

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

MMs03680331
PUBCHEM-ZINC06350339