MMsINC Database Search


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

MMsINC code: MMs03025095

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O1CCN(CC1)CCN1N=C(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c24-20-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)21-23(20)11-10-22-12-14-25-15-13-22/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.662 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.04273	SlogP: 2.227	Reactive groups: 0

Topological Properties
Globularity: 0.0477145	Sterimol/B1: 2.64294	Sterimol/B2: 3.07845	Sterimol/B3: 3.58393
Sterimol/B4: 9.6604	Sterimol/L: 15.9919

Surface and Volume Properties
Accessible surface: 597.9	Positive charged surface: 411.517	Negative charged surface: 186.383	Volume: 329.25
Hydrophobic surface: 543.392	Hydrophilic surface: 54.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03025096
PUBCHEM-ZINC03623611