MMsINC Database Search


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

MMsINC code: MMs00137860

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CCC(=O)NCC

InChI:

InChI=1/C19H19N3O2/c1-2-20-17(23)12-13-22-19(24)16-11-7-6-10-15(16)18(21-22)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0279 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.23506	SlogP: 2.421	Reactive groups: 0

Topological Properties
Globularity: 0.0626944	Sterimol/B1: 2.27403	Sterimol/B2: 4.65455	Sterimol/B3: 5.12099
Sterimol/B4: 7.01486	Sterimol/L: 16.2978

Surface and Volume Properties
Accessible surface: 597.885	Positive charged surface: 378.331	Negative charged surface: 219.554	Volume: 316.625
Hydrophobic surface: 485.621	Hydrophilic surface: 112.264

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.