MMsINC Database Search


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

MMsINC code: MMs02168406

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

OC(=O)CCCCCN1CCN(CC1)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O2/c1-15-6-8-16(9-7-15)19-13-11-18(12-14-19)10-4-2-3-5-17(20)21/h6-9H,2-5,10-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.31 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.31601	SlogP: 2.76202	Reactive groups: 0

Topological Properties
Globularity: 0.0307015	Sterimol/B1: 2.4946	Sterimol/B2: 2.88101	Sterimol/B3: 3.9537
Sterimol/B4: 5.3721	Sterimol/L: 20.5478

Surface and Volume Properties
Accessible surface: 591.201	Positive charged surface: 433.343	Negative charged surface: 157.857	Volume: 305.625
Hydrophobic surface: 477.314	Hydrophilic surface: 113.887

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.