MMsINC Database Search


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

MMsINC code: MMs00498449

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1CC(Cc2nc(ncc12)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19N3O/c25-20-12-17(16-9-5-2-6-10-16)11-19-18(20)14-23-21(24-19)22-13-15-7-3-1-4-8-15/h1-10,14,17H,11-13H2,(H,22,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2594 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.68139	SlogP: 4.26777	Reactive groups: 0

Topological Properties
Globularity: 0.0552493	Sterimol/B1: 2.42781	Sterimol/B2: 3.72969	Sterimol/B3: 3.78291
Sterimol/B4: 7.18913	Sterimol/L: 18.788

Surface and Volume Properties
Accessible surface: 610.862	Positive charged surface: 380.684	Negative charged surface: 230.177	Volume: 327
Hydrophobic surface: 519.929	Hydrophilic surface: 90.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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.