MMsINC Database Search


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

MMsINC code: MMs00752776

Type: Neutral
Formula: C₂₁H₃₂N₂O₃

SMILES:

O(C(=O)C(C(=O)Nc1ccc(N(CC)CC)cc1)C1CCCCC1)CC

InChI:

InChI=1/C21H32N2O3/c1-4-23(5-2)18-14-12-17(13-15-18)22-20(24)19(21(25)26-6-3)16-10-8-7-9-11-16/h12-16,19H,4-11H2,1-3H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2687 kcal/mol

Physical Properties
Molecular Weight: 360.498 g/mol	logS: -5.46193	SlogP: 4.2309	Reactive groups: 0

Topological Properties
Globularity: 0.0766975	Sterimol/B1: 2.46571	Sterimol/B2: 5.00718	Sterimol/B3: 6.22758
Sterimol/B4: 6.33925	Sterimol/L: 17.2566

Surface and Volume Properties
Accessible surface: 667.218	Positive charged surface: 491.531	Negative charged surface: 175.686	Volume: 376.75
Hydrophobic surface: 534.768	Hydrophilic surface: 132.45

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.