MMsINC Database Search


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

MMsINC code: MMs00431298

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

o1cnc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1-c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O3/c1-15-8-10-16(11-9-15)20-19(23-14-28-20)21(26)24-18-7-3-2-6-17(18)22(27)25-12-4-5-13-25/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.334 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.78394	SlogP: 4.13832	Reactive groups: 0

Topological Properties
Globularity: 0.0378193	Sterimol/B1: 2.89367	Sterimol/B2: 3.81522	Sterimol/B3: 4.22695
Sterimol/B4: 8.01368	Sterimol/L: 18.3295

Surface and Volume Properties
Accessible surface: 645.053	Positive charged surface: 434.328	Negative charged surface: 210.725	Volume: 360
Hydrophobic surface: 533.567	Hydrophilic surface: 111.486

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.