MMsINC Database Search


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

MMsINC code: MMs00986525

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CC(=O)N(CC)c1ccccc1C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C22H24N2O3/c1-4-23(18-12-8-6-10-16(18)3)22(26)15-27-20-14-21(25)24(5-2)19-13-9-7-11-17(19)20/h6-14H,4-5,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.128 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.90094	SlogP: 3.77212	Reactive groups: 0

Topological Properties
Globularity: 0.0669855	Sterimol/B1: 3.50202	Sterimol/B2: 3.64353	Sterimol/B3: 5.07352
Sterimol/B4: 7.47801	Sterimol/L: 18.0299

Surface and Volume Properties
Accessible surface: 633.984	Positive charged surface: 384.358	Negative charged surface: 249.626	Volume: 364.5
Hydrophobic surface: 528.456	Hydrophilic surface: 105.528

Pharmacophoric Properties
Hydrogen bond donors: 0	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.