MMsINC Database Search


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

MMsINC code: MMs00260081

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1NCCN(Cc2c3c([nH]c2)cccc3)C1CC(OCC)=O

InChI:

InChI=1/C17H21N3O3/c1-2-23-16(21)9-15-17(22)18-7-8-20(15)11-12-10-19-14-6-4-3-5-13(12)14/h3-6,10,15,19H,2,7-9,11H2,1H3,(H,18,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1067 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.48494	SlogP: 1.6879	Reactive groups: 1

Topological Properties
Globularity: 0.185222	Sterimol/B1: 3.75683	Sterimol/B2: 3.84265	Sterimol/B3: 3.87426
Sterimol/B4: 7.84663	Sterimol/L: 13.1216

Surface and Volume Properties
Accessible surface: 533.805	Positive charged surface: 364.752	Negative charged surface: 164.789	Volume: 302.625
Hydrophobic surface: 383.578	Hydrophilic surface: 150.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00260082
ASINEX-ZINC01926665