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MMsINC code: MMs01178901

Type: Tautomer
Formula: C₁₉H₂₃N₃O₃

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(Cc1[nH]cnc1)C1CCCCC1

InChI:

InChI=1/C19H23N3O3/c23-19(9-14-6-7-17-18(8-14)25-13-24-17)22(11-15-10-20-12-21-15)16-4-2-1-3-5-16/h6-8,10,12,16H,1-5,9,11,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5743 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.43777	SlogP: 3.30877	Reactive groups: 0

Topological Properties
Globularity: 0.130737	Sterimol/B1: 2.98775	Sterimol/B2: 4.76882	Sterimol/B3: 5.73111
Sterimol/B4: 6.33268	Sterimol/L: 14.6298

Surface and Volume Properties
Accessible surface: 581.254	Positive charged surface: 439.052	Negative charged surface: 142.202	Volume: 327
Hydrophobic surface: 472.382	Hydrophilic surface: 108.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01178900
COMGENEX-ZINC06676525