MMsINC Database Search


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

MMsINC code: MMs01159039

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NC(C)C)c1ncc(nc1)C

InChI:

InChI=1/C20H26N4O2/c1-15(2)23-19(25)10-12-24(11-9-17-7-5-4-6-8-17)20(26)18-14-21-16(3)13-22-18/h4-8,13-15H,9-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7408 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -1.91333	SlogP: 2.38459	Reactive groups: 0

Topological Properties
Globularity: 0.0461262	Sterimol/B1: 2.27265	Sterimol/B2: 2.63575	Sterimol/B3: 3.63092
Sterimol/B4: 10.5865	Sterimol/L: 16.9436

Surface and Volume Properties
Accessible surface: 657.552	Positive charged surface: 448.852	Negative charged surface: 208.7	Volume: 362.375
Hydrophobic surface: 535.581	Hydrophilic surface: 121.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.