MMsINC Database Search


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

MMsINC code: MMs01066867

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCC(C)c1ccccc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-14(15-8-4-2-5-9-15)13-20-19(23)18-12-17(21-22-18)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,20,23)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2484 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.54629	SlogP: 3.6102	Reactive groups: 0

Topological Properties
Globularity: 0.0279657	Sterimol/B1: 2.28629	Sterimol/B2: 2.3284	Sterimol/B3: 4.92039
Sterimol/B4: 5.51375	Sterimol/L: 20.1548

Surface and Volume Properties
Accessible surface: 589.752	Positive charged surface: 332.616	Negative charged surface: 257.136	Volume: 309.5
Hydrophobic surface: 464.861	Hydrophilic surface: 124.891

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Ions/Tautomers related molecules: no related molecules available.