MMsINC Database Search


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

MMsINC code: MMs01145915

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(Nc1cccc(C)c1C)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C19H25N5O/c1-12-7-6-8-16(13(12)2)22-19(25)24-10-9-17-15(11-24)18(23(4)5)21-14(3)20-17/h6-8H,9-11H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.703 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -3.1951	SlogP: 3.32443	Reactive groups: 0

Topological Properties
Globularity: 0.0578416	Sterimol/B1: 3.37914	Sterimol/B2: 4.12706	Sterimol/B3: 4.44517
Sterimol/B4: 5.36374	Sterimol/L: 17.1559

Surface and Volume Properties
Accessible surface: 619.397	Positive charged surface: 458.191	Negative charged surface: 161.207	Volume: 341.625
Hydrophobic surface: 569.318	Hydrophilic surface: 50.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.