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MMsINC code: MMs01678411

Type: Tautomer
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C)c1cc(NC(=O)C(NCCO)c2ccccc2)ccc1

InChI:

InChI=1/C17H20N2O3/c1-22-15-9-5-8-14(12-15)19-17(21)16(18-10-11-20)13-6-3-2-4-7-13/h2-9,12,16,18,20H,10-11H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.672 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.96965	SlogP: 2.0524	Reactive groups: 0

Topological Properties
Globularity: 0.0907462	Sterimol/B1: 3.50265	Sterimol/B2: 4.20918	Sterimol/B3: 5.96692
Sterimol/B4: 6.02328	Sterimol/L: 15.2541

Surface and Volume Properties
Accessible surface: 579.485	Positive charged surface: 400.562	Negative charged surface: 178.923	Volume: 298.75
Hydrophobic surface: 484.41	Hydrophilic surface: 95.075

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01678410
ENAMINE-ZINC06586332