MMsINC Database Search


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

MMsINC code: MMs01226759

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NC(C)c1nc2c(n1CCC)cccc2)c1ccccc1

InChI:

InChI=1/C19H21N3O/c1-3-13-22-17-12-8-7-11-16(17)21-18(22)14(2)20-19(23)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0629 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.30063	SlogP: 4.2992	Reactive groups: 0

Topological Properties
Globularity: 0.127134	Sterimol/B1: 2.01115	Sterimol/B2: 2.46402	Sterimol/B3: 5.9597
Sterimol/B4: 9.37626	Sterimol/L: 15.7994

Surface and Volume Properties
Accessible surface: 583.369	Positive charged surface: 345.71	Negative charged surface: 237.659	Volume: 317.5
Hydrophobic surface: 491.904	Hydrophilic surface: 91.465

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