MMsINC Database Search


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

MMsINC code: MMs00884774

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

O(C)c1c(OC)cc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)cc1OC

InChI:

InChI=1/C22H23N5O3/c1-13-6-7-17(14(2)8-13)27-22-16(11-25-27)21(23-12-24-22)26-15-9-18(28-3)20(30-5)19(10-15)29-4/h6-12H,1-5H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.273 kcal/mol

Physical Properties
Molecular Weight: 405.458 g/mol	logS: -5.76994	SlogP: 4.20174	Reactive groups: 0

Topological Properties
Globularity: 0.050881	Sterimol/B1: 3.02516	Sterimol/B2: 4.59031	Sterimol/B3: 5.01331
Sterimol/B4: 6.09109	Sterimol/L: 20.122

Surface and Volume Properties
Accessible surface: 692.339	Positive charged surface: 526.603	Negative charged surface: 160.936	Volume: 386.75
Hydrophobic surface: 607.84	Hydrophilic surface: 84.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.