MMsINC Database Search


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

MMsINC code: MMs01005897

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NC1CCCC1)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C20H22N4O/c25-19(22-15-7-4-5-8-15)13-12-18-23-17-11-6-14-21-20(17)24(18)16-9-2-1-3-10-16/h1-3,6,9-11,14-15H,4-5,7-8,12-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8217 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.37863	SlogP: 3.41187	Reactive groups: 0

Topological Properties
Globularity: 0.0573948	Sterimol/B1: 2.55483	Sterimol/B2: 3.22178	Sterimol/B3: 3.59191
Sterimol/B4: 9.70718	Sterimol/L: 17.1203

Surface and Volume Properties
Accessible surface: 619.324	Positive charged surface: 422.623	Negative charged surface: 196.701	Volume: 335.625
Hydrophobic surface: 549.158	Hydrophilic surface: 70.166

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.