MMsINC Database Search


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

MMsINC code: MMs01173650

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H27N3O3/c1-17-12-14-26(15-13-17)24(28)23-16-22(18-4-8-20(29-2)9-5-18)25-27(23)19-6-10-21(30-3)11-7-19/h4-11,16-17H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.903 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -5.49716	SlogP: 4.4286	Reactive groups: 0

Topological Properties
Globularity: 0.0528447	Sterimol/B1: 2.18347	Sterimol/B2: 2.24941	Sterimol/B3: 5.12065
Sterimol/B4: 12.2975	Sterimol/L: 18.9419

Surface and Volume Properties
Accessible surface: 710.868	Positive charged surface: 500.242	Negative charged surface: 210.626	Volume: 399.625
Hydrophobic surface: 629.777	Hydrophilic surface: 81.091

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: no related molecules available.