MMsINC Database Search


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

MMsINC code: MMs00064132

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O(N)N1C(CC(CC1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O/c24-26-25-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(25)20-14-8-3-9-15-20/h1-15,21-23H,16-17,24H2/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.395 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.38408	SlogP: 5.3449	Reactive groups: 0

Topological Properties
Globularity: 0.233559	Sterimol/B1: 2.94907	Sterimol/B2: 4.39409	Sterimol/B3: 4.84575
Sterimol/B4: 9.05607	Sterimol/L: 14.1241

Surface and Volume Properties
Accessible surface: 603.899	Positive charged surface: 368.6	Negative charged surface: 235.299	Volume: 354.625
Hydrophobic surface: 541.576	Hydrophilic surface: 62.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.