MMsINC Database Search


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

MMsINC code: MMs00869894

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(Nc1ccccc1)c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C23H24N2O/c1-2-3-5-8-18-11-16-22(24-17-18)19-12-14-20(15-13-19)23(26)25-21-9-6-4-7-10-21/h4,6-7,9-17H,2-3,5,8H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8506 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.71326	SlogP: 5.73357	Reactive groups: 0

Topological Properties
Globularity: 0.0200171	Sterimol/B1: 2.43592	Sterimol/B2: 3.8349	Sterimol/B3: 3.98176
Sterimol/B4: 4.51858	Sterimol/L: 23.7165

Surface and Volume Properties
Accessible surface: 668.395	Positive charged surface: 418.156	Negative charged surface: 245.061	Volume: 363.25
Hydrophobic surface: 596.966	Hydrophilic surface: 71.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.