MMsINC Database Search


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

MMsINC code: MMs00992958

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(NCCC)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C21H26N4O/c1-5-13-22-19(26)12-11-18-14(2)20-16(4)24-25(21(20)23-15(18)3)17-9-7-6-8-10-17/h6-10H,5,11-13H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3775 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -5.08359	SlogP: 3.80453	Reactive groups: 0

Topological Properties
Globularity: 0.0525989	Sterimol/B1: 2.93859	Sterimol/B2: 4.15349	Sterimol/B3: 4.36835
Sterimol/B4: 6.54413	Sterimol/L: 19.8929

Surface and Volume Properties
Accessible surface: 655.562	Positive charged surface: 420.887	Negative charged surface: 229.25	Volume: 361
Hydrophobic surface: 571.876	Hydrophilic surface: 83.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.