MMsINC Database Search


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

MMsINC code: MMs01852631

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3C)CC(C)C)c1cccnc1

InChI:

InChI=1/C21H21N5O/c1-13(2)12-26-20-17(10-15-7-4-6-14(3)18(15)23-20)19(25-26)24-21(27)16-8-5-9-22-11-16/h4-11,13H,12H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1659 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.30154	SlogP: 4.46262	Reactive groups: 0

Topological Properties
Globularity: 0.0277911	Sterimol/B1: 2.68132	Sterimol/B2: 3.83776	Sterimol/B3: 5.80809
Sterimol/B4: 7.56335	Sterimol/L: 17.3526

Surface and Volume Properties
Accessible surface: 637.631	Positive charged surface: 416.444	Negative charged surface: 210.453	Volume: 349.5
Hydrophobic surface: 524.73	Hydrophilic surface: 112.901

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.