MMsINC Database Search


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

MMsINC code: MMs00286485

Type: Neutral
Formula: C₂₄H₂₇N₃

SMILES:

N(C)(C)c1ccc(cc1)C(=NCc1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C24H27N3/c1-26(2)22-14-10-20(11-15-22)24(25-18-19-8-6-5-7-9-19)21-12-16-23(17-13-21)27(3)4/h5-17H,18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.293 kcal/mol

Physical Properties
Molecular Weight: 357.501 g/mol	logS: -5.17518	SlogP: 5.1226	Reactive groups: 0

Topological Properties
Globularity: 0.106975	Sterimol/B1: 2.80922	Sterimol/B2: 3.05083	Sterimol/B3: 5.27664
Sterimol/B4: 11.5697	Sterimol/L: 16.3452

Surface and Volume Properties
Accessible surface: 675.267	Positive charged surface: 497.443	Negative charged surface: 177.824	Volume: 384.25
Hydrophobic surface: 662.96	Hydrophilic surface: 12.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.