MMsINC Database Search


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

MMsINC code: MMs01019892

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)c1n(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-3-15-9-11-16(12-10-15)20-19(23)18-13-14(2)21-22(18)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0543 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.96423	SlogP: 3.99539	Reactive groups: 0

Topological Properties
Globularity: 0.0472996	Sterimol/B1: 2.60302	Sterimol/B2: 4.05236	Sterimol/B3: 5.9859
Sterimol/B4: 6.33743	Sterimol/L: 16.1011

Surface and Volume Properties
Accessible surface: 588.869	Positive charged surface: 350.294	Negative charged surface: 238.574	Volume: 311.125
Hydrophobic surface: 521.508	Hydrophilic surface: 67.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.