MMsINC Database Search


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

MMsINC code: MMs01308666

Type: Neutral
Formula: C₂₄H₂₄N₂O

SMILES:

O=C(N(C1CC(Nc2c1cccc2)C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H24N2O/c1-18-16-23(21-14-8-9-15-22(21)25-18)26(20-12-6-3-7-13-20)24(27)17-19-10-4-2-5-11-19/h2-15,18,23,25H,16-17H2,1H3/t18-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.953 kcal/mol

Physical Properties
Molecular Weight: 356.469 g/mol	logS: -5.55253	SlogP: 5.30317	Reactive groups: 0

Topological Properties
Globularity: 0.42707	Sterimol/B1: 2.14875	Sterimol/B2: 4.25845	Sterimol/B3: 8.16328
Sterimol/B4: 8.5329	Sterimol/L: 13.1911

Surface and Volume Properties
Accessible surface: 624.853	Positive charged surface: 377.273	Negative charged surface: 247.58	Volume: 367.75
Hydrophobic surface: 578.565	Hydrophilic surface: 46.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.