MMsINC Database Search


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

MMsINC code: MMs01883815

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

o1c2c(nc(nc2N2CCCCC2)CC)c2c1cccc2

InChI:

InChI=1/C17H19N3O/c1-2-14-18-15-12-8-4-5-9-13(12)21-16(15)17(19-14)20-10-6-3-7-11-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2673 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.73543	SlogP: 3.92867	Reactive groups: 0

Topological Properties
Globularity: 0.0616838	Sterimol/B1: 2.12488	Sterimol/B2: 2.56487	Sterimol/B3: 4.14616
Sterimol/B4: 9.5566	Sterimol/L: 14.3177

Surface and Volume Properties
Accessible surface: 536.703	Positive charged surface: 382.822	Negative charged surface: 147.911	Volume: 281.125
Hydrophobic surface: 466.641	Hydrophilic surface: 70.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.