MMsINC Database Search


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

MMsINC code: MMs01863903

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

o1c2c(ncnc2NC2CCCCC2)c2cc3CCCCc3nc12

InChI:

InChI=1/C19H22N4O/c1-2-7-13(8-3-1)22-18-17-16(20-11-21-18)14-10-12-6-4-5-9-15(12)23-19(14)24-17/h10-11,13H,1-9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7826 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -5.72258	SlogP: 4.39434	Reactive groups: 0

Topological Properties
Globularity: 0.0298567	Sterimol/B1: 3.23389	Sterimol/B2: 3.61907	Sterimol/B3: 4.02045
Sterimol/B4: 5.51551	Sterimol/L: 18.5519

Surface and Volume Properties
Accessible surface: 579.125	Positive charged surface: 449.969	Negative charged surface: 122.497	Volume: 313.25
Hydrophobic surface: 460.658	Hydrophilic surface: 118.467

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.