MMsINC Database Search


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

MMsINC code: MMs00893100

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

O(C(=O)c1cc(n(CC(=O)N2CCc3c2cccc3)c1C)-c1ccccc1)CC

InChI:

InChI=1/C24H24N2O3/c1-3-29-24(28)20-15-22(18-9-5-4-6-10-18)26(17(20)2)16-23(27)25-14-13-19-11-7-8-12-21(19)25/h4-12,15H,3,13-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.716 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -5.21393	SlogP: 4.49589	Reactive groups: 0

Topological Properties
Globularity: 0.0940142	Sterimol/B1: 4.19346	Sterimol/B2: 4.20267	Sterimol/B3: 5.08052
Sterimol/B4: 7.79707	Sterimol/L: 18.5449

Surface and Volume Properties
Accessible surface: 675.498	Positive charged surface: 414.57	Negative charged surface: 260.928	Volume: 384.375
Hydrophobic surface: 593.439	Hydrophilic surface: 82.059

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.