MMsINC Database Search


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

MMsINC code: MMs03456595

Type: Neutral
Formula: C₂₈H₂₅NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C28H25NO2/c30-28(31-23-17-15-21(16-18-23)20-9-3-1-4-10-20)25-19-27(22-11-5-2-6-12-22)29-26-14-8-7-13-24(25)26/h2,5-8,11-20H,1,3-4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.153 kcal/mol

Physical Properties
Molecular Weight: 407.513 g/mol	logS: -9.43064	SlogP: 7.1687	Reactive groups: 0

Topological Properties
Globularity: 0.0234551	Sterimol/B1: 2.4908	Sterimol/B2: 3.25546	Sterimol/B3: 3.94664
Sterimol/B4: 10.7868	Sterimol/L: 20.5905

Surface and Volume Properties
Accessible surface: 727.06	Positive charged surface: 432.298	Negative charged surface: 283.691	Volume: 407.5
Hydrophobic surface: 683.988	Hydrophilic surface: 43.072

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.