MMsINC Database Search


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

MMsINC code: MMs01810288

Type: Neutral
Formula: C₂₅H₁₉N₃O₃

SMILES:

O=C1N(C(=Nc2c1cccc2)CN1C(=O)c2c(cccc2)C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H19N3O3/c1-15-11-12-17(13-16(15)2)28-22(26-21-10-6-5-9-20(21)25(28)31)14-27-23(29)18-7-3-4-8-19(18)24(27)30/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.431 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -7.20135	SlogP: 4.29004	Reactive groups: 0

Topological Properties
Globularity: 0.11796	Sterimol/B1: 2.70232	Sterimol/B2: 3.51524	Sterimol/B3: 4.91347
Sterimol/B4: 10.0436	Sterimol/L: 16.3569

Surface and Volume Properties
Accessible surface: 670.832	Positive charged surface: 366.564	Negative charged surface: 304.268	Volume: 383.75
Hydrophobic surface: 558.072	Hydrophilic surface: 112.76

Pharmacophoric Properties
Hydrogen bond donors: 0	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.