MMsINC Database Search


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

MMsINC code: MMs01694241

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H25N3O2/c1-2-3-16-25-18-9-7-17(8-10-18)20(24)23-14-12-22(13-15-23)19-6-4-5-11-21-19/h4-11H,2-3,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.759 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.44331	SlogP: 3.2229	Reactive groups: 0

Topological Properties
Globularity: 0.043536	Sterimol/B1: 3.57152	Sterimol/B2: 3.85492	Sterimol/B3: 3.98332
Sterimol/B4: 7.39747	Sterimol/L: 19.4785

Surface and Volume Properties
Accessible surface: 645.483	Positive charged surface: 464.412	Negative charged surface: 181.071	Volume: 342.875
Hydrophobic surface: 559.726	Hydrophilic surface: 85.757

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.