MMsINC Database Search


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

MMsINC code: MMs02611604

Type: Neutral
Formula: C₂₃H₁₆N₄O₂

SMILES:

o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)NCc1ccncc1)cccc2

InChI:

InChI=1/C23H16N4O2/c28-23(26-12-15-7-9-24-10-8-15)19-6-5-17-13-25-14-18(22(17)27-19)21-11-16-3-1-2-4-20(16)29-21/h1-11,13-14H,12H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1368 kcal/mol

Physical Properties
Molecular Weight: 380.407 g/mol	logS: -5.3646	SlogP: 4.6344	Reactive groups: 0

Topological Properties
Globularity: 0.0865468	Sterimol/B1: 2.18757	Sterimol/B2: 3.52058	Sterimol/B3: 3.77878
Sterimol/B4: 10.25	Sterimol/L: 14.7494

Surface and Volume Properties
Accessible surface: 612.123	Positive charged surface: 400.473	Negative charged surface: 200.237	Volume: 359.75
Hydrophobic surface: 512.585	Hydrophilic surface: 99.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.