MMsINC Database Search


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

MMsINC code: MMs00798925

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC(=O)NC(C)(C)C)c1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H26N2O3/c1-21(2,3)23-19(24)15-26-18-12-8-7-11-17(18)20(25)22-14-13-16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9373 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.56496	SlogP: 2.95257	Reactive groups: 0

Topological Properties
Globularity: 0.0423575	Sterimol/B1: 2.37745	Sterimol/B2: 2.89106	Sterimol/B3: 4.87175
Sterimol/B4: 9.91533	Sterimol/L: 18.1524

Surface and Volume Properties
Accessible surface: 681.144	Positive charged surface: 434.244	Negative charged surface: 246.9	Volume: 363.125
Hydrophobic surface: 560.858	Hydrophilic surface: 120.286

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.