MMsINC Database Search


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

MMsINC code: MMs01005853

Type: Neutral
Formula: C₁₇H₂₆N₄O

SMILES:

O=C(NCCC(C)C)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C17H26N4O/c1-4-12-21-15(20-14-6-5-10-19-17(14)21)7-8-16(22)18-11-9-13(2)3/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8441 kcal/mol

Physical Properties
Molecular Weight: 302.422 g/mol	logS: -3.68725	SlogP: 3.20257	Reactive groups: 0

Topological Properties
Globularity: 0.0474435	Sterimol/B1: 2.19749	Sterimol/B2: 3.61875	Sterimol/B3: 3.66475
Sterimol/B4: 9.20807	Sterimol/L: 18.5437

Surface and Volume Properties
Accessible surface: 614.657	Positive charged surface: 454.724	Negative charged surface: 159.933	Volume: 321.25
Hydrophobic surface: 472.065	Hydrophilic surface: 142.592

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.