MMsINC Database Search


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

MMsINC code: MMs01308226

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

o1c(ccc1\C=N\N=C/1\NCCCCC\1)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H21N3O2/c1-14(23)15-6-8-16(9-7-15)18-11-10-17(24-18)13-21-22-19-5-3-2-4-12-20-19/h6-11,13H,2-5,12H2,1H3,(H,20,22)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.331 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.96011	SlogP: 4.0452	Reactive groups: 0

Topological Properties
Globularity: 0.0152272	Sterimol/B1: 2.81554	Sterimol/B2: 3.16101	Sterimol/B3: 3.38213
Sterimol/B4: 7.81543	Sterimol/L: 18.8397

Surface and Volume Properties
Accessible surface: 618.726	Positive charged surface: 408.101	Negative charged surface: 210.625	Volume: 321.5
Hydrophobic surface: 496.067	Hydrophilic surface: 122.659

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.