MMsINC Database Search


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

MMsINC code: MMs00429752

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C23H27N3O3/c1-24-11-10-19-20(24)15-21(23(28)29-2)26(19)16-22(27)25-12-8-18(9-13-25)14-17-6-4-3-5-7-17/h3-7,10-11,15,18H,8-9,12-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7429 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -3.24758	SlogP: 3.87327	Reactive groups: 0

Topological Properties
Globularity: 0.0812535	Sterimol/B1: 3.88843	Sterimol/B2: 4.00164	Sterimol/B3: 4.855
Sterimol/B4: 6.70454	Sterimol/L: 19.0853

Surface and Volume Properties
Accessible surface: 667.355	Positive charged surface: 465.406	Negative charged surface: 201.949	Volume: 392.625
Hydrophobic surface: 588.552	Hydrophilic surface: 78.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.