MMsINC Database Search


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

MMsINC code: MMs01152259

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCc1cccnc1)c1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O/c1-18-22(24(28)26-17-19-9-8-14-25-16-19)15-23(20-10-4-2-5-11-20)27(18)21-12-6-3-7-13-21/h2-16H,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.875 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -4.91043	SlogP: 5.04412	Reactive groups: 0

Topological Properties
Globularity: 0.0526609	Sterimol/B1: 1.969	Sterimol/B2: 3.54598	Sterimol/B3: 3.68989
Sterimol/B4: 9.79576	Sterimol/L: 17.8452

Surface and Volume Properties
Accessible surface: 650.262	Positive charged surface: 399.163	Negative charged surface: 251.099	Volume: 371.25
Hydrophobic surface: 587.861	Hydrophilic surface: 62.401

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.