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MMsINC code: MMs00497078

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)C(C)C)C

InChI:

InChI=1/C16H20N2O2/c1-9(2)14-15-11(8-13(18-14)16(19)20-3)10-6-4-5-7-12(10)17-15/h4-7,9,13-14,17-18H,8H2,1-3H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5995 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.89099	SlogP: 2.64777	Reactive groups: 0

Topological Properties
Globularity: 0.0739344	Sterimol/B1: 2.23064	Sterimol/B2: 2.96683	Sterimol/B3: 3.50436
Sterimol/B4: 8.04393	Sterimol/L: 14.4327

Surface and Volume Properties
Accessible surface: 504.439	Positive charged surface: 342.739	Negative charged surface: 156.828	Volume: 273
Hydrophobic surface: 398.366	Hydrophilic surface: 106.073

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00497079
CHEMBLOCK-ZINC00095012