MMsINC Database Search


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

MMsINC code: MMs01326155

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1CCC(OCC)=O)-c1ccccc1

InChI:

InChI=1/C21H22N2O3/c1-3-26-20(24)14-11-17-15-23(18-7-5-4-6-8-18)22-21(17)16-9-12-19(25-2)13-10-16/h4-10,12-13,15H,3,11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4221 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.63668	SlogP: 4.04357	Reactive groups: 1

Topological Properties
Globularity: 0.0650626	Sterimol/B1: 2.20677	Sterimol/B2: 2.59308	Sterimol/B3: 4.53227
Sterimol/B4: 10.9109	Sterimol/L: 17.2918

Surface and Volume Properties
Accessible surface: 660.493	Positive charged surface: 424.821	Negative charged surface: 235.672	Volume: 349.75
Hydrophobic surface: 562.349	Hydrophilic surface: 98.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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.