MMsINC Database Search


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

MMsINC code: MMs01966625

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C1Nc2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1CCCO

InChI:

InChI=1/C20H19N3O3/c24-11-5-10-23-18(21-17-9-4-2-7-14(17)20(23)26)12-15-13-6-1-3-8-16(13)22-19(15)25/h1-4,6-9,15,24H,5,10-12H2,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9752 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.02147	SlogP: 2.6808	Reactive groups: 0

Topological Properties
Globularity: 0.103287	Sterimol/B1: 3.5471	Sterimol/B2: 3.86215	Sterimol/B3: 3.90615
Sterimol/B4: 9.1122	Sterimol/L: 16.0665

Surface and Volume Properties
Accessible surface: 593.271	Positive charged surface: 376.334	Negative charged surface: 216.938	Volume: 329.125
Hydrophobic surface: 444.368	Hydrophilic surface: 148.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.