MMsINC Database Search


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

MMsINC code: MMs03431851

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(C)c1cc(cc(OC)c1)CCc1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C18H21N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-6-13(24-2)8-14(7-11)25-3/h6-9H,4-5H2,1-3H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5181 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -5.22063	SlogP: 2.29996	Reactive groups: 0

Topological Properties
Globularity: 0.0168882	Sterimol/B1: 2.47528	Sterimol/B2: 3.05557	Sterimol/B3: 3.42283
Sterimol/B4: 6.10878	Sterimol/L: 18.1994

Surface and Volume Properties
Accessible surface: 597.604	Positive charged surface: 443.383	Negative charged surface: 147.97	Volume: 320
Hydrophobic surface: 383.219	Hydrophilic surface: 214.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.