MMsINC Database Search


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

MMsINC code: MMs01917595

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3)CC(CC)C

InChI:

InChI=1/C20H26N4O2/c1-5-13(4)11-26-20(25)16-17-19(24(18(16)21)10-12(2)3)23-15-9-7-6-8-14(15)22-17/h6-9,12-13H,5,10-11,21H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0513 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.937	SlogP: 4.292	Reactive groups: 0

Topological Properties
Globularity: 0.0780158	Sterimol/B1: 2.2945	Sterimol/B2: 5.51978	Sterimol/B3: 6.61087
Sterimol/B4: 6.97373	Sterimol/L: 16.2034

Surface and Volume Properties
Accessible surface: 652.864	Positive charged surface: 432.813	Negative charged surface: 220.051	Volume: 356.25
Hydrophobic surface: 469.255	Hydrophilic surface: 183.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.