MMsINC Database Search


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

MMsINC code: MMs01527417

Type: Neutral
Formula: C₁₅H₂₀N₄O₂

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1NCCCC

InChI:

InChI=1/C15H20N4O2/c1-2-3-9-17-12-13(16)19(15(21)18-14(12)20)10-11-7-5-4-6-8-11/h4-8,17H,2-3,9-10,16H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0345 kcal/mol

Physical Properties
Molecular Weight: 288.351 g/mol	logS: -2.99777	SlogP: 1.5223	Reactive groups: 0

Topological Properties
Globularity: 0.0726866	Sterimol/B1: 3.27208	Sterimol/B2: 3.79762	Sterimol/B3: 4.12965
Sterimol/B4: 5.93792	Sterimol/L: 16.4835

Surface and Volume Properties
Accessible surface: 531.007	Positive charged surface: 364.566	Negative charged surface: 166.44	Volume: 280.625
Hydrophobic surface: 352.85	Hydrophilic surface: 178.157

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.