MMsINC Database Search


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

MMsINC code: MMs00842444

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NCCC(C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H26N2O/c1-15(2)11-12-24-23(26)20-14-22(18-10-9-16(3)17(4)13-18)25-21-8-6-5-7-19(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0178 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -7.02199	SlogP: 5.29454	Reactive groups: 0

Topological Properties
Globularity: 0.017246	Sterimol/B1: 2.3198	Sterimol/B2: 2.80116	Sterimol/B3: 3.23009
Sterimol/B4: 11.7881	Sterimol/L: 17.372

Surface and Volume Properties
Accessible surface: 653.893	Positive charged surface: 399.591	Negative charged surface: 244.261	Volume: 362.625
Hydrophobic surface: 561.26	Hydrophilic surface: 92.633

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.