MMsINC Database Search


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

MMsINC code: MMs01405265

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(NC(=O)CC#N)cc1

InChI:

InChI=1/C19H17N3O2/c20-11-9-18(23)21-17-7-5-15(6-8-17)19(24)22-12-10-14-3-1-2-4-16(14)13-22/h1-8H,9-10,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.818 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -3.83817	SlogP: 3.00365	Reactive groups: 0

Topological Properties
Globularity: 0.0469055	Sterimol/B1: 2.097	Sterimol/B2: 3.32774	Sterimol/B3: 4.32769
Sterimol/B4: 6.8429	Sterimol/L: 18.1502

Surface and Volume Properties
Accessible surface: 578.591	Positive charged surface: 347.84	Negative charged surface: 230.751	Volume: 307
Hydrophobic surface: 420.339	Hydrophilic surface: 158.252

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.