MMsINC Database Search


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

MMsINC code: MMs00929139

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1nc(oc1C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-17-20(25-23(29-17)19-11-6-3-7-12-19)15-27-14-8-13-22(27)24-26-21(16-28-24)18-9-4-2-5-10-18/h2-14,21H,15-16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4708 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.00267	SlogP: 5.37982	Reactive groups: 0

Topological Properties
Globularity: 0.131052	Sterimol/B1: 4.02236	Sterimol/B2: 4.3648	Sterimol/B3: 5.98561
Sterimol/B4: 7.66659	Sterimol/L: 15.4911

Surface and Volume Properties
Accessible surface: 645.02	Positive charged surface: 378.672	Negative charged surface: 266.349	Volume: 379.75
Hydrophobic surface: 579.828	Hydrophilic surface: 65.192

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.