MMsINC Database Search


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

MMsINC code: MMs01020332

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(NCCCC)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C19H22N4O/c1-4-5-11-20-19(24)16-12-13(2)21-18-17(16)14(3)22-23(18)15-9-7-6-8-10-15/h6-10,12H,4-5,11H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2997 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -5.1815	SlogP: 3.56724	Reactive groups: 0

Topological Properties
Globularity: 0.0305321	Sterimol/B1: 2.5502	Sterimol/B2: 4.14607	Sterimol/B3: 5.47022
Sterimol/B4: 5.61539	Sterimol/L: 19.6588

Surface and Volume Properties
Accessible surface: 628.277	Positive charged surface: 405.996	Negative charged surface: 217.257	Volume: 325.625
Hydrophobic surface: 558.102	Hydrophilic surface: 70.175

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.