MMsINC Database Search


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

MMsINC code: MMs02794719

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1cnc(NCC(C)C)cc1-c1ccccc1

InChI:

InChI=1/C14H17N3/c1-11(2)9-15-14-8-13(16-10-17-14)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.907 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.52139	SlogP: 3.2115	Reactive groups: 0

Topological Properties
Globularity: 0.0288153	Sterimol/B1: 2.38439	Sterimol/B2: 2.87043	Sterimol/B3: 3.72925
Sterimol/B4: 7.64094	Sterimol/L: 14.7087

Surface and Volume Properties
Accessible surface: 478.39	Positive charged surface: 315.783	Negative charged surface: 157.041	Volume: 241.625
Hydrophobic surface: 350.361	Hydrophilic surface: 128.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.