MMsINC Database Search


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

MMsINC code: MMs00776267

Type: Neutral
Formula: C₂₆H₂₈N₂O₂

SMILES:

O(CC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C26H28N2O2/c1-21-9-8-14-24(19-21)30-20-25(29)27-15-17-28(18-16-27)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,26H,15-18,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.759 kcal/mol

Physical Properties
Molecular Weight: 400.522 g/mol	logS: -5.55829	SlogP: 4.40312	Reactive groups: 0

Topological Properties
Globularity: 0.0489147	Sterimol/B1: 3.476	Sterimol/B2: 4.09607	Sterimol/B3: 4.35363
Sterimol/B4: 7.23715	Sterimol/L: 19.9659

Surface and Volume Properties
Accessible surface: 714.095	Positive charged surface: 452.63	Negative charged surface: 261.465	Volume: 412.25
Hydrophobic surface: 671.205	Hydrophilic surface: 42.89

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

MMs00776268
CHEMBRIDGE-ZINC04679804