MMsINC Database Search


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

MMsINC code: MMs01913966

Type: Neutral
Formula: C₁₈H₂₄N₆O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NCc1ccc(cc1)C)NC1CCCCC1

InChI:

InChI=1/C18H24N6O2/c1-12-7-9-13(10-8-12)11-20-18-22-16(19)15(24(25)26)17(23-18)21-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4141 kcal/mol

Physical Properties
Molecular Weight: 356.43 g/mol	logS: -5.32899	SlogP: 3.89852	Reactive groups: 0

Topological Properties
Globularity: 0.0650767	Sterimol/B1: 3.56568	Sterimol/B2: 3.72612	Sterimol/B3: 3.80874
Sterimol/B4: 8.9876	Sterimol/L: 16.3847

Surface and Volume Properties
Accessible surface: 654.495	Positive charged surface: 433.856	Negative charged surface: 220.638	Volume: 341.625
Hydrophobic surface: 457.761	Hydrophilic surface: 196.734

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.