MMsINC Database Search


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

MMsINC code: MMs01163267

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(CCC(=O)NCc1ccccc1)CCC)c1ncc(nc1)C

InChI:

InChI=1/C19H24N4O2/c1-3-10-23(19(25)17-14-20-15(2)12-21-17)11-9-18(24)22-13-16-7-5-4-6-8-16/h4-8,12,14H,3,9-11,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6508 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -1.72642	SlogP: 2.61012	Reactive groups: 0

Topological Properties
Globularity: 0.0602933	Sterimol/B1: 2.32811	Sterimol/B2: 3.18929	Sterimol/B3: 3.73913
Sterimol/B4: 10.7262	Sterimol/L: 16.8604

Surface and Volume Properties
Accessible surface: 638.853	Positive charged surface: 441.363	Negative charged surface: 197.49	Volume: 344
Hydrophobic surface: 523.414	Hydrophilic surface: 115.439

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.