MMsINC Database Search


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

MMsINC code: MMs03237759

Type: Neutral
Formula: C₁₉H₂₇N₅O₄

SMILES:

O(C)c1cc2c(nc(nc2N)N2CCN(CC2)C(OCC(C)C)=O)cc1OC

InChI:

InChI=1/C19H27N5O4/c1-12(2)11-28-19(25)24-7-5-23(6-8-24)18-21-14-10-16(27-4)15(26-3)9-13(14)17(20)22-18/h9-10,12H,5-8,11H2,1-4H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9586 kcal/mol

Physical Properties
Molecular Weight: 389.456 g/mol	logS: -3.81946	SlogP: 2.1438	Reactive groups: 0

Topological Properties
Globularity: 0.05626	Sterimol/B1: 3.10292	Sterimol/B2: 5.24265	Sterimol/B3: 5.31958
Sterimol/B4: 5.96497	Sterimol/L: 20.3859

Surface and Volume Properties
Accessible surface: 686.084	Positive charged surface: 559.479	Negative charged surface: 121.704	Volume: 369.125
Hydrophobic surface: 487.796	Hydrophilic surface: 198.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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.