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MMsINC code: MMs01073978

Type: Tautomer
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-2-18-19-16-10-6-7-11-17(16)20(18)12-14(21)13-22-15-8-4-3-5-9-15/h3-11,14,21H,2,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.098 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.53483	SlogP: 3.30497	Reactive groups: 0

Topological Properties
Globularity: 0.0691462	Sterimol/B1: 2.40186	Sterimol/B2: 3.15135	Sterimol/B3: 4.49018
Sterimol/B4: 8.8534	Sterimol/L: 16.8329

Surface and Volume Properties
Accessible surface: 568.727	Positive charged surface: 348.283	Negative charged surface: 220.443	Volume: 299.75
Hydrophobic surface: 483.591	Hydrophilic surface: 85.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01073977
CHEMSTAR-ZINC00242684