MMsINC Database Search


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

MMsINC code: MMs01398096

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1cc(NC(=O)C2=NN(CCCCCC)C(=O)c3c2cccc3)ccc1

InChI:

InChI=1/C22H25N3O3/c1-3-4-5-8-14-25-22(27)19-13-7-6-12-18(19)20(24-25)21(26)23-16-10-9-11-17(15-16)28-2/h6-7,9-13,15H,3-5,8,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.809 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -6.20691	SlogP: 4.0741	Reactive groups: 0

Topological Properties
Globularity: 0.062618	Sterimol/B1: 2.18399	Sterimol/B2: 2.47855	Sterimol/B3: 5.30296
Sterimol/B4: 11.154	Sterimol/L: 18.77

Surface and Volume Properties
Accessible surface: 697.033	Positive charged surface: 486.562	Negative charged surface: 210.471	Volume: 375.875
Hydrophobic surface: 589.578	Hydrophilic surface: 107.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.