MMsINC Database Search


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

MMsINC code: MMs00715551

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

o1c2cc(C)c(cc2nc1-c1ccc(\N=C\C=C\c2ccc([N+](=O)[O-])cc2)cc1)
C

InChI:

InChI=1/C24H19N3O3/c1-16-14-22-23(15-17(16)2)30-24(26-22)19-7-9-20(10-8-19)25-13-3-4-18-5-11-21(12-6-18)27(28)29/h3-15H,1-2H3/b4-3+,25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.554 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -8.86918	SlogP: 6.43554	Reactive groups: 0

Topological Properties
Globularity: 0.00806044	Sterimol/B1: 2.26539	Sterimol/B2: 3.37044	Sterimol/B3: 3.47641
Sterimol/B4: 5.26449	Sterimol/L: 24.79

Surface and Volume Properties
Accessible surface: 712.388	Positive charged surface: 358.002	Negative charged surface: 354.386	Volume: 379
Hydrophobic surface: 567.954	Hydrophilic surface: 144.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.