MMsINC Database Search


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

MMsINC code: MMs00431268

Type: Neutral
Formula: C₂₃H₁₈N₄O₃

SMILES:

o1cnc(C(=O)Nc2ccccc2NC(=O)c2ncccc2)c1-c1ccccc1C

InChI:

InChI=1/C23H18N4O3/c1-15-8-2-3-9-16(15)21-20(25-14-30-21)23(29)27-18-11-5-4-10-17(18)26-22(28)19-12-6-7-13-24-19/h2-14H,1H3,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.909 kcal/mol

Physical Properties
Molecular Weight: 398.422 g/mol	logS: -6.05619	SlogP: 4.54962	Reactive groups: 0

Topological Properties
Globularity: 0.0378642	Sterimol/B1: 2.50473	Sterimol/B2: 3.23037	Sterimol/B3: 4.78329
Sterimol/B4: 9.08619	Sterimol/L: 18.33

Surface and Volume Properties
Accessible surface: 666.873	Positive charged surface: 418.827	Negative charged surface: 248.046	Volume: 370.5
Hydrophobic surface: 538.117	Hydrophilic surface: 128.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.