MMsINC Database Search


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

MMsINC code: MMs02610272

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCC(OC)OC)c1)C

InChI:

InChI=1/C21H24N4O3/c1-14-24-19(10-20(25-14)23-13-21(27-3)28-4)17-9-16(11-22-12-17)15-5-7-18(26-2)8-6-15/h5-12,21H,13H2,1-4H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.01 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -4.16756	SlogP: 3.55342	Reactive groups: 0

Topological Properties
Globularity: 0.0189685	Sterimol/B1: 2.09294	Sterimol/B2: 3.9358	Sterimol/B3: 4.00765
Sterimol/B4: 9.03065	Sterimol/L: 21.4123

Surface and Volume Properties
Accessible surface: 692.458	Positive charged surface: 513.828	Negative charged surface: 161.978	Volume: 374.375
Hydrophobic surface: 585.318	Hydrophilic surface: 107.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.