MMsINC Database Search


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

MMsINC code: MMs00688386

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ccc(nc1)C)CCc1ccccc1

InChI:

InChI=1/C23H20N4O2/c1-16-11-12-18(15-24-16)22(28)26-25-21-19-9-5-6-10-20(19)27(23(21)29)14-13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,26,28)/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.261 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.96651	SlogP: 3.11339	Reactive groups: 0

Topological Properties
Globularity: 0.0128898	Sterimol/B1: 2.54831	Sterimol/B2: 3.49344	Sterimol/B3: 5.01072
Sterimol/B4: 5.46132	Sterimol/L: 21.8164

Surface and Volume Properties
Accessible surface: 668.462	Positive charged surface: 372.117	Negative charged surface: 296.345	Volume: 370.75
Hydrophobic surface: 546.887	Hydrophilic surface: 121.575

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.