MMsINC Database Search


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

MMsINC code: MMs02111759

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(NCCCC)c1cnc(nc1-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C20H20N4O/c1-2-3-12-22-20(25)17-14-23-19(16-10-7-11-21-13-16)24-18(17)15-8-5-4-6-9-15/h4-11,13-14H,2-3,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9791 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.30077	SlogP: 3.7355	Reactive groups: 0

Topological Properties
Globularity: 0.0267136	Sterimol/B1: 3.07515	Sterimol/B2: 3.21761	Sterimol/B3: 3.69437
Sterimol/B4: 9.55812	Sterimol/L: 18.7268

Surface and Volume Properties
Accessible surface: 624.801	Positive charged surface: 440.594	Negative charged surface: 176.175	Volume: 335.125
Hydrophobic surface: 539.461	Hydrophilic surface: 85.34

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.