MMsINC Database Search


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

MMsINC code: MMs00567750

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(C(=O)CC(NC(=O)C(CC)c1ccccc1)c1ccc(cc1)C)CC

InChI:

InChI=1/C22H27NO3/c1-4-19(17-9-7-6-8-10-17)22(25)23-20(15-21(24)26-5-2)18-13-11-16(3)12-14-18/h6-14,19-20H,4-5,15H2,1-3H3,(H,23,25)/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9928 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -5.16859	SlogP: 4.39482	Reactive groups: 1

Topological Properties
Globularity: 0.156673	Sterimol/B1: 2.40882	Sterimol/B2: 3.31816	Sterimol/B3: 6.33776
Sterimol/B4: 11.2583	Sterimol/L: 15.9903

Surface and Volume Properties
Accessible surface: 675.329	Positive charged surface: 438.731	Negative charged surface: 236.598	Volume: 368.25
Hydrophobic surface: 583.272	Hydrophilic surface: 92.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.