MMsINC Database Search


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

MMsINC code: MMs02693208

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)CCC1CCCC1

InChI:

InChI=1/C16H22N2O3/c1-21-14-8-4-7-13(11-14)16(20)18-17-15(19)10-9-12-5-2-3-6-12/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.871 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -4.54907	SlogP: 2.4266	Reactive groups: 0

Topological Properties
Globularity: 0.0164066	Sterimol/B1: 3.05072	Sterimol/B2: 3.14423	Sterimol/B3: 3.21801
Sterimol/B4: 4.81662	Sterimol/L: 20.3396

Surface and Volume Properties
Accessible surface: 575.657	Positive charged surface: 410.278	Negative charged surface: 165.378	Volume: 290
Hydrophobic surface: 464.717	Hydrophilic surface: 110.94

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.