MMsINC Database Search


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

MMsINC code: MMs01931562

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O1CCCC1CNC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H19N3O2/c19-15(16-10-11-4-3-9-20-11)8-7-14-17-12-5-1-2-6-13(12)18-14/h1-2,5-6,11H,3-4,7-10H2,(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)=34.4088 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.42094	SlogP: 1.79067	Reactive groups: 0

Topological Properties
Globularity: 0.022956	Sterimol/B1: 2.41324	Sterimol/B2: 3.70147	Sterimol/B3: 3.86567
Sterimol/B4: 4.25241	Sterimol/L: 18.595

Surface and Volume Properties
Accessible surface: 553.023	Positive charged surface: 396.207	Negative charged surface: 156.816	Volume: 270.25
Hydrophobic surface: 451.004	Hydrophilic surface: 102.019

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.