MMsINC Database Search


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

MMsINC code: MMs01502583

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC1CCCCC1)CCCC

InChI:

InChI=1/C19H25N3O2/c1-2-3-13-22-19(24)16-12-8-7-11-15(16)17(21-22)18(23)20-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0903 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -4.77337	SlogP: 3.0955	Reactive groups: 0

Topological Properties
Globularity: 0.0584554	Sterimol/B1: 2.36375	Sterimol/B2: 2.41842	Sterimol/B3: 4.15622
Sterimol/B4: 11.1907	Sterimol/L: 15.1165

Surface and Volume Properties
Accessible surface: 610.679	Positive charged surface: 433.716	Negative charged surface: 176.963	Volume: 328.75
Hydrophobic surface: 516.437	Hydrophilic surface: 94.242

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.