MMsINC Database Search


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

MMsINC code: MMs01711069

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1N(CCCC(=O)N2CCCCCC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C22H24N2O3/c25-19(23-13-3-1-2-4-14-23)12-7-15-24-21(26)17-10-5-8-16-9-6-11-18(20(16)17)22(24)27/h5-6,8-11H,1-4,7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3184 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.9188	SlogP: 3.6186	Reactive groups: 0

Topological Properties
Globularity: 0.0580066	Sterimol/B1: 2.48674	Sterimol/B2: 3.8585	Sterimol/B3: 4.20087
Sterimol/B4: 7.43304	Sterimol/L: 17.8941

Surface and Volume Properties
Accessible surface: 620.232	Positive charged surface: 406.102	Negative charged surface: 203.059	Volume: 352.5
Hydrophobic surface: 534.697	Hydrophilic surface: 85.535

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.