MMsINC Database Search


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

MMsINC code: MMs00889620

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NCCCC)cccc2

InChI:

InChI=1/C17H23N3O2/c1-2-3-10-18-16(21)13-7-6-11-20(12-13)17-19-14-8-4-5-9-15(14)22-17/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3938 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -4.06967	SlogP: 2.9605	Reactive groups: 0

Topological Properties
Globularity: 0.0335005	Sterimol/B1: 2.56565	Sterimol/B2: 3.29146	Sterimol/B3: 3.31863
Sterimol/B4: 8.76107	Sterimol/L: 17.1651

Surface and Volume Properties
Accessible surface: 595.449	Positive charged surface: 430.627	Negative charged surface: 164.822	Volume: 303
Hydrophobic surface: 487.967	Hydrophilic surface: 107.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.