MMsINC Database Search


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

MMsINC code: MMs00335525

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1CCCC(=O)N(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C15H19N3O2/c1-11-7-9-12(10-8-11)15-16-13(20-17-15)5-4-6-14(19)18(2)3/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9161 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.84295	SlogP: 2.45589	Reactive groups: 0

Topological Properties
Globularity: 0.0388684	Sterimol/B1: 2.61287	Sterimol/B2: 3.15445	Sterimol/B3: 3.46821
Sterimol/B4: 5.2615	Sterimol/L: 18.4589

Surface and Volume Properties
Accessible surface: 557.416	Positive charged surface: 391.785	Negative charged surface: 165.631	Volume: 276.875
Hydrophobic surface: 476.746	Hydrophilic surface: 80.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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.