MMsINC Database Search


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

MMsINC code: MMs02815803

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(C(CCc1ccncc1)(CCc1cccnc1)C)c1ccccc1

InChI:

InChI=1/C23H24N2O/c1-23(13-9-19-11-16-24-17-12-19,14-10-20-6-5-15-25-18-20)22(26)21-7-3-2-4-8-21/h2-8,11-12,15-18H,9-10,13-14H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.467 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -3.50749	SlogP: 4.93114	Reactive groups: 0

Topological Properties
Globularity: 0.156619	Sterimol/B1: 2.69875	Sterimol/B2: 2.76569	Sterimol/B3: 5.65087
Sterimol/B4: 8.5484	Sterimol/L: 16.1375

Surface and Volume Properties
Accessible surface: 614.483	Positive charged surface: 405.215	Negative charged surface: 209.268	Volume: 357.75
Hydrophobic surface: 548.796	Hydrophilic surface: 65.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.