MMsINC Database Search


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

MMsINC code: MMs01190959

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCCc1ncccc1)c1n(Cc2cc(ccc2)C)c(C)c(C)c1C

InChI:

InChI=1/C23H27N3O/c1-16-8-7-9-20(14-16)15-26-19(4)17(2)18(3)22(26)23(27)25-13-11-21-10-5-6-12-24-21/h5-10,12,14H,11,13,15H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.628 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -3.62146	SlogP: 4.40395	Reactive groups: 0

Topological Properties
Globularity: 0.08798	Sterimol/B1: 2.63503	Sterimol/B2: 3.15449	Sterimol/B3: 5.37215
Sterimol/B4: 8.65516	Sterimol/L: 17.0199

Surface and Volume Properties
Accessible surface: 630.879	Positive charged surface: 398.492	Negative charged surface: 232.387	Volume: 379.5
Hydrophobic surface: 576.46	Hydrophilic surface: 54.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.