MMsINC Database Search


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

MMsINC code: MMs01751774

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O(C)c1cc2c3ncnc(NCCC=4CCCCC=4)c3[nH]c2cc1

InChI:

InChI=1/C19H22N4O/c1-24-14-7-8-16-15(11-14)17-18(23-16)19(22-12-21-17)20-10-9-13-5-3-2-4-6-13/h5,7-8,11-12,23H,2-4,6,9-10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6008 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -4.51857	SlogP: 4.4221	Reactive groups: 0

Topological Properties
Globularity: 0.0265991	Sterimol/B1: 3.41891	Sterimol/B2: 3.54	Sterimol/B3: 3.83295
Sterimol/B4: 5.76296	Sterimol/L: 20.7421

Surface and Volume Properties
Accessible surface: 615.517	Positive charged surface: 458.542	Negative charged surface: 150.465	Volume: 323.375
Hydrophobic surface: 488.34	Hydrophilic surface: 127.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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.