MMsINC Database Search


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

MMsINC code: MMs02907719

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NC1CCCCCC1

InChI:

InChI=1/C17H21N3O3/c21-15(18-12-7-3-1-2-4-8-12)11-20-17(23)14-10-6-5-9-13(14)16(22)19-20/h5-6,9-10,12H,1-4,7-8,11H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3949 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.99084	SlogP: 1.6262	Reactive groups: 0

Topological Properties
Globularity: 0.0975239	Sterimol/B1: 2.64749	Sterimol/B2: 4.198	Sterimol/B3: 4.38638
Sterimol/B4: 5.54675	Sterimol/L: 16.6892

Surface and Volume Properties
Accessible surface: 556.148	Positive charged surface: 367.344	Negative charged surface: 188.804	Volume: 299.75
Hydrophobic surface: 418.724	Hydrophilic surface: 137.424

Pharmacophoric Properties
Hydrogen bond donors: 2	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.