MMsINC Database Search


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

MMsINC code: MMs00419199

Type: Neutral
Formula: C₂₂H₂₀N₄O₄

SMILES:

o1c2cccnc2nc1-c1cc(NCc2cc(OC)c(OCC(=O)N)cc2)ccc1

InChI:

InChI=1/C22H20N4O4/c1-28-19-10-14(7-8-17(19)29-13-20(23)27)12-25-16-5-2-4-15(11-16)22-26-21-18(30-22)6-3-9-24-21/h2-11,25H,12-13H2,1H3,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.41 kcal/mol

Physical Properties
Molecular Weight: 404.426 g/mol	logS: -7.09571	SlogP: 3.641	Reactive groups: 0

Topological Properties
Globularity: 0.0698561	Sterimol/B1: 2.42541	Sterimol/B2: 4.10448	Sterimol/B3: 7.14897
Sterimol/B4: 7.21329	Sterimol/L: 21.8856

Surface and Volume Properties
Accessible surface: 717.442	Positive charged surface: 485.85	Negative charged surface: 231.592	Volume: 374.625
Hydrophobic surface: 507.842	Hydrophilic surface: 209.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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.