MMsINC Database Search


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

MMsINC code: MMs01162431

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O1CC(=O)N(c2c1cccc2)CCCC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H27N3O3/c27-22(25-15-13-24(14-16-25)17-19-7-2-1-3-8-19)11-6-12-26-20-9-4-5-10-21(20)29-18-23(26)28/h1-5,7-10H,6,11-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.65 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -3.6451	SlogP: 2.803	Reactive groups: 0

Topological Properties
Globularity: 0.0753621	Sterimol/B1: 2.38157	Sterimol/B2: 4.0325	Sterimol/B3: 4.77191
Sterimol/B4: 6.51388	Sterimol/L: 19.9029

Surface and Volume Properties
Accessible surface: 689.345	Positive charged surface: 472.635	Negative charged surface: 216.709	Volume: 387.25
Hydrophobic surface: 605.588	Hydrophilic surface: 83.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01162432
COMGENEX-ZINC04797279