MMsINC Database Search


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

MMsINC code: MMs00786535

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CCC)c1cc(ccc1)C(=O)NCCCNC(=O)c1cccnc1

InChI:

InChI=1/C19H23N3O3/c1-2-12-25-17-8-3-6-15(13-17)18(23)21-10-5-11-22-19(24)16-7-4-9-20-14-16/h3-4,6-9,13-14H,2,5,10-12H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1636 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -2.99447	SlogP: 2.4203	Reactive groups: 0

Topological Properties
Globularity: 0.005006	Sterimol/B1: 2.37595	Sterimol/B2: 2.37644	Sterimol/B3: 4.20368
Sterimol/B4: 4.2988	Sterimol/L: 24.2662

Surface and Volume Properties
Accessible surface: 667.956	Positive charged surface: 460.217	Negative charged surface: 207.74	Volume: 341.125
Hydrophobic surface: 535.462	Hydrophilic surface: 132.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.