MMsINC Database Search


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

MMsINC code: MMs03646764

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1c(C)c(nc(N)c1C#N)C

InChI:

InChI=1/C17H19N3O/c1-4-9-21-14-7-5-13(6-8-14)16-11(2)12(3)20-17(19)15(16)10-18/h5-8H,4,9H2,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.403 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.98941	SlogP: 3.60812	Reactive groups: 0

Topological Properties
Globularity: 0.050986	Sterimol/B1: 2.47976	Sterimol/B2: 3.8602	Sterimol/B3: 4.59313
Sterimol/B4: 6.24959	Sterimol/L: 16.524

Surface and Volume Properties
Accessible surface: 553.025	Positive charged surface: 363.528	Negative charged surface: 187.628	Volume: 286.25
Hydrophobic surface: 385.861	Hydrophilic surface: 167.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.