MMsINC Database Search


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

MMsINC code: MMs00986550

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC(=O)Nc1cc(ccc1)CC)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O3/c1-3-15-8-7-9-16(12-15)22-20(24)14-26-19-13-21(25)23(4-2)18-11-6-5-10-17(18)19/h5-13H,3-4,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9525 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.50839	SlogP: 3.61167	Reactive groups: 0

Topological Properties
Globularity: 0.0201908	Sterimol/B1: 3.04464	Sterimol/B2: 3.38295	Sterimol/B3: 3.4208
Sterimol/B4: 7.03555	Sterimol/L: 19.6874

Surface and Volume Properties
Accessible surface: 633.402	Positive charged surface: 399.233	Negative charged surface: 234.169	Volume: 345.375
Hydrophobic surface: 502.659	Hydrophilic surface: 130.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.