MMsINC Database Search


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

MMsINC code: MMs00210522

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

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

InChI:

InChI=1/C26H26N2O3/c29-24(20-31-23-14-8-3-9-15-23)27-16-18-28(19-17-27)26(30)25(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,25H,16-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.582 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -5.18909	SlogP: 3.5683	Reactive groups: 0

Topological Properties
Globularity: 0.0989418	Sterimol/B1: 2.55177	Sterimol/B2: 2.9339	Sterimol/B3: 7.21277
Sterimol/B4: 8.11823	Sterimol/L: 20.4398

Surface and Volume Properties
Accessible surface: 713.465	Positive charged surface: 438.544	Negative charged surface: 274.92	Volume: 412.25
Hydrophobic surface: 652.384	Hydrophilic surface: 61.081

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.