MMsINC Database Search


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

MMsINC code: MMs02224779

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

OC(C(CCc1ncccc1)c1ncccc1)c1cccnc1

InChI:

InChI=1/C19H19N3O/c23-19(15-6-5-11-20-14-15)17(18-8-2-4-13-22-18)10-9-16-7-1-3-12-21-16/h1-8,11-14,17,19,23H,9-10H2/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9771 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -1.42239	SlogP: 3.41707	Reactive groups: 0

Topological Properties
Globularity: 0.0686936	Sterimol/B1: 3.32471	Sterimol/B2: 3.33831	Sterimol/B3: 5.21981
Sterimol/B4: 5.30469	Sterimol/L: 16.3657

Surface and Volume Properties
Accessible surface: 552.065	Positive charged surface: 380.714	Negative charged surface: 171.351	Volume: 306.5
Hydrophobic surface: 487.462	Hydrophilic surface: 64.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.