MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01606692

Type: Tautomer
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-13-8-9-22-11-16(21-17(22)10-13)19(24)25-12-18(23)20-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8093 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.74845	SlogP: 2.9004	Reactive groups: 0

Topological Properties
Globularity: 0.0260703	Sterimol/B1: 2.10449	Sterimol/B2: 3.27125	Sterimol/B3: 4.20699
Sterimol/B4: 6.53085	Sterimol/L: 20.7511

Surface and Volume Properties
Accessible surface: 636.452	Positive charged surface: 364.573	Negative charged surface: 271.88	Volume: 325.375
Hydrophobic surface: 496.444	Hydrophilic surface: 140.008

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:

MMs01606691
ENAMINE-ZINC05271035