MMsINC Database Search


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

MMsINC code: MMs00909150

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

o1c(nc(CN2c3c(cccc3)C(=NCC2=O)c2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C26H21N3O2/c1-18-22(28-26(31-18)20-12-6-3-7-13-20)17-29-23-15-9-8-14-21(23)25(27-16-24(29)30)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.165 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -7.5318	SlogP: 5.30062	Reactive groups: 0

Topological Properties
Globularity: 0.0572548	Sterimol/B1: 2.22226	Sterimol/B2: 2.91492	Sterimol/B3: 5.26386
Sterimol/B4: 8.28011	Sterimol/L: 19.5254

Surface and Volume Properties
Accessible surface: 667.755	Positive charged surface: 387.589	Negative charged surface: 280.166	Volume: 395.5
Hydrophobic surface: 605.133	Hydrophilic surface: 62.622

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.