MMsINC Database Search


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

MMsINC code: MMs01003499

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1cc(cc(c1)C)C)-c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-12-8-13(2)10-15(9-12)18(22)19-11-16-20-17(21-23-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8202 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -6.0456	SlogP: 3.54984	Reactive groups: 0

Topological Properties
Globularity: 0.0484718	Sterimol/B1: 2.0045	Sterimol/B2: 3.19245	Sterimol/B3: 4.84007
Sterimol/B4: 7.6786	Sterimol/L: 18.2338

Surface and Volume Properties
Accessible surface: 591.911	Positive charged surface: 329.876	Negative charged surface: 262.035	Volume: 298.875
Hydrophobic surface: 491.996	Hydrophilic surface: 99.915

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.