MMsINC Database Search


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

MMsINC code: MMs01949165

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O1CC(CC1)CNC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H19N3O2/c19-15(16-9-11-7-8-20-10-11)6-5-14-17-12-3-1-2-4-13(12)18-14/h1-4,11H,5-10H2,(H,16,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6973 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.2955	SlogP: 1.64817	Reactive groups: 0

Topological Properties
Globularity: 0.0236946	Sterimol/B1: 2.55292	Sterimol/B2: 3.82586	Sterimol/B3: 3.89442
Sterimol/B4: 4.10002	Sterimol/L: 18.61

Surface and Volume Properties
Accessible surface: 546.699	Positive charged surface: 394.635	Negative charged surface: 152.063	Volume: 270
Hydrophobic surface: 442.744	Hydrophilic surface: 103.955

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.