MMsINC Database Search


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

MMsINC code: MMs01153726

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O(C)c1ccc(NC(=O)N2Cc3c(nc(nc3N(C)C)C)CC2)cc1

InChI:

InChI=1/C18H23N5O2/c1-12-19-16-9-10-23(11-15(16)17(20-12)22(2)3)18(24)21-13-5-7-14(25-4)8-6-13/h5-8H,9-11H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6544 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -2.61109	SlogP: 2.71619	Reactive groups: 0

Topological Properties
Globularity: 0.072618	Sterimol/B1: 2.54181	Sterimol/B2: 4.10994	Sterimol/B3: 5.77673
Sterimol/B4: 6.46583	Sterimol/L: 18.3628

Surface and Volume Properties
Accessible surface: 617.543	Positive charged surface: 486.163	Negative charged surface: 131.38	Volume: 332.75
Hydrophobic surface: 550.231	Hydrophilic surface: 67.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.