MMsINC Database Search


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

MMsINC code: MMs02409225

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C(N(O)C1CCCCC1C#N)Nc1ccc(cc1)C

InChI:

InChI=1/C15H19N3O2/c1-11-6-8-13(9-7-11)17-15(19)18(20)14-5-3-2-4-12(14)10-16/h6-9,12,14,20H,2-5H2,1H3,(H,17,19)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5651 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.10872	SlogP: 3.3005	Reactive groups: 0

Topological Properties
Globularity: 0.100313	Sterimol/B1: 2.55185	Sterimol/B2: 3.94531	Sterimol/B3: 5.49514
Sterimol/B4: 5.97033	Sterimol/L: 14.4865

Surface and Volume Properties
Accessible surface: 516.68	Positive charged surface: 326.12	Negative charged surface: 190.559	Volume: 271
Hydrophobic surface: 387.001	Hydrophilic surface: 129.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.