MMsINC Database Search


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

MMsINC code: MMs01066929

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C16H19N3O2/c1-11-3-4-13(9-12(11)2)14-10-15(18-17-14)16(20)19-5-7-21-8-6-19/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4171 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.64848	SlogP: 2.16594	Reactive groups: 0

Topological Properties
Globularity: 0.0316305	Sterimol/B1: 2.9352	Sterimol/B2: 3.38357	Sterimol/B3: 3.4027
Sterimol/B4: 5.00435	Sterimol/L: 16.8435

Surface and Volume Properties
Accessible surface: 536.143	Positive charged surface: 357.172	Negative charged surface: 178.971	Volume: 278.625
Hydrophobic surface: 436.026	Hydrophilic surface: 100.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.