MMsINC Database Search


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

MMsINC code: MMs03662600

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C(=O)CN(Cc1ccccc1)Cc1[nH]c(nc1)-c1ccccc1)CC

InChI:

InChI=1/C21H23N3O2/c1-2-26-20(25)16-24(14-17-9-5-3-6-10-17)15-19-13-22-21(23-19)18-11-7-4-8-12-18/h3-13H,2,14-16H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0095 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.20241	SlogP: 4.1748	Reactive groups: 1

Topological Properties
Globularity: 0.07641	Sterimol/B1: 2.19875	Sterimol/B2: 2.64294	Sterimol/B3: 4.84494
Sterimol/B4: 11.1945	Sterimol/L: 16.2931

Surface and Volume Properties
Accessible surface: 648.371	Positive charged surface: 420.872	Negative charged surface: 227.498	Volume: 353.5
Hydrophobic surface: 566.341	Hydrophilic surface: 82.03

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

MMs03662601
PUBCHEM-ZINC06294411