MMsINC Database Search


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

MMsINC code: MMs01063096

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(CC)c1ccc(cc1OC)CNC(=O)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C23H27N3O3/c1-3-29-21-11-8-16(12-22(21)28-2)14-24-23(27)17-9-10-20-19(13-17)25-15-26(20)18-6-4-5-7-18/h8-13,15,18H,3-7,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7478 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.99651	SlogP: 4.8506	Reactive groups: 0

Topological Properties
Globularity: 0.06573	Sterimol/B1: 2.12699	Sterimol/B2: 3.84363	Sterimol/B3: 5.87566
Sterimol/B4: 8.26367	Sterimol/L: 20.6673

Surface and Volume Properties
Accessible surface: 709.94	Positive charged surface: 502.625	Negative charged surface: 207.316	Volume: 391.125
Hydrophobic surface: 597.647	Hydrophilic surface: 112.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.