MMsINC Database Search


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

MMsINC code: MMs00169014

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C(N1CCCC1)C1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H26N2O2/c26-22(20-10-8-19(9-11-20)18-6-2-1-3-7-18)25-16-12-21(13-17-25)23(27)24-14-4-5-15-24/h1-3,6-11,21H,4-5,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.448 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.77922	SlogP: 3.8282	Reactive groups: 0

Topological Properties
Globularity: 0.0706169	Sterimol/B1: 2.87503	Sterimol/B2: 3.52793	Sterimol/B3: 3.87261
Sterimol/B4: 8.04341	Sterimol/L: 17.9938

Surface and Volume Properties
Accessible surface: 646.491	Positive charged surface: 415.937	Negative charged surface: 220.955	Volume: 367.625
Hydrophobic surface: 582.715	Hydrophilic surface: 63.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.