MMsINC Database Search


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

MMsINC code: MMs01417337

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H26N2O3/c1-4-23(5-2)19-13-11-18(12-14-19)21(25)26-15-20(24)22-16(3)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4197 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.61612	SlogP: 3.6625	Reactive groups: 0

Topological Properties
Globularity: 0.0308887	Sterimol/B1: 2.50587	Sterimol/B2: 3.02885	Sterimol/B3: 4.56724
Sterimol/B4: 6.86091	Sterimol/L: 20.8689

Surface and Volume Properties
Accessible surface: 671.223	Positive charged surface: 426.942	Negative charged surface: 244.281	Volume: 362.75
Hydrophobic surface: 517.832	Hydrophilic surface: 153.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.