MMsINC Database Search


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

MMsINC code: MMs02690573

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(N1CCCCC1)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O/c1-16-6-9-18(10-7-16)22-15-20(23(26)25-12-4-3-5-13-25)19-14-17(2)8-11-21(19)24-22/h6-11,14-15H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3635 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.11073	SlogP: 5.14474	Reactive groups: 0

Topological Properties
Globularity: 0.0662797	Sterimol/B1: 3.72906	Sterimol/B2: 3.9373	Sterimol/B3: 5.44803
Sterimol/B4: 7.43857	Sterimol/L: 15.326

Surface and Volume Properties
Accessible surface: 616.645	Positive charged surface: 395.788	Negative charged surface: 212.191	Volume: 352.875
Hydrophobic surface: 572.47	Hydrophilic surface: 44.175

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.