MMsINC Database Search


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

MMsINC code: MMs00970915

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(NCCc1ccccc1)CCC=1C(=Nc2n(nc(n2)C)C=1C)C

InChI:

InChI=1/C19H23N5O/c1-13-17(14(2)24-19(21-13)22-15(3)23-24)9-10-18(25)20-12-11-16-7-5-4-6-8-16/h4-8H,9-12H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7892 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -3.43736	SlogP: 3.06259	Reactive groups: 0

Topological Properties
Globularity: 0.0299345	Sterimol/B1: 2.35895	Sterimol/B2: 3.35132	Sterimol/B3: 3.6259
Sterimol/B4: 7.18873	Sterimol/L: 21.3792

Surface and Volume Properties
Accessible surface: 640.512	Positive charged surface: 399.2	Negative charged surface: 241.312	Volume: 336.625
Hydrophobic surface: 513.247	Hydrophilic surface: 127.265

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.