MMsINC Database Search


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

MMsINC code: MMs03473300

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

O(CCCn1cc(c2c1cccc2)C(=O)CCC)c1cc(ccc1C)C

InChI:

InChI=1/C23H27NO2/c1-4-8-22(25)20-16-24(21-10-6-5-9-19(20)21)13-7-14-26-23-15-17(2)11-12-18(23)3/h5-6,9-12,15-16H,4,7-8,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9519 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -5.27893	SlogP: 5.97644	Reactive groups: 0

Topological Properties
Globularity: 0.0881091	Sterimol/B1: 1.98938	Sterimol/B2: 4.57853	Sterimol/B3: 5.10214
Sterimol/B4: 10.5034	Sterimol/L: 18.606

Surface and Volume Properties
Accessible surface: 689.105	Positive charged surface: 448.946	Negative charged surface: 234.464	Volume: 371.375
Hydrophobic surface: 628.688	Hydrophilic surface: 60.417

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.