MMsINC Database Search


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

MMsINC code: MMs01138248

Type: Neutral
Formula: C₂₃H₃₃N₃O₄

SMILES:

O(C(=O)CCC(=O)Nc1cc(C(=O)N2CCCC2)c(N2CCC(CC2)C)cc1)CC

InChI:

InChI=1/C23H33N3O4/c1-3-30-22(28)9-8-21(27)24-18-6-7-20(25-14-10-17(2)11-15-25)19(16-18)23(29)26-12-4-5-13-26/h6-7,16-17H,3-5,8-15H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.766 kcal/mol

Physical Properties
Molecular Weight: 415.534 g/mol	logS: -3.87549	SlogP: 3.4407	Reactive groups: 1

Topological Properties
Globularity: 0.0332643	Sterimol/B1: 3.22196	Sterimol/B2: 3.89919	Sterimol/B3: 4.25608
Sterimol/B4: 8.78442	Sterimol/L: 21.5698

Surface and Volume Properties
Accessible surface: 749.196	Positive charged surface: 576.977	Negative charged surface: 172.219	Volume: 415.125
Hydrophobic surface: 592.708	Hydrophilic surface: 156.488

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.