MMsINC Database Search


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

MMsINC code: MMs02777274

Type: Neutral
Formula: C₂₃H₁₈N₄O₃

SMILES:

O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C/c1cnc(nc1)-c1ccccc1

InChI:

InChI=1/C23H18N4O3/c1-14-8-9-18(10-15(14)2)27-22(29)19(21(28)26-23(27)30)11-16-12-24-20(25-13-16)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,26,28,30)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.181 kcal/mol

Physical Properties
Molecular Weight: 398.422 g/mol	logS: -7.06533	SlogP: 3.42684	Reactive groups: 0

Topological Properties
Globularity: 0.0453761	Sterimol/B1: 3.60622	Sterimol/B2: 3.65382	Sterimol/B3: 4.42908
Sterimol/B4: 4.74361	Sterimol/L: 21.505

Surface and Volume Properties
Accessible surface: 664.581	Positive charged surface: 395.107	Negative charged surface: 263.797	Volume: 368.25
Hydrophobic surface: 522.087	Hydrophilic surface: 142.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.