MMsINC Database Search


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

MMsINC code: MMs00648888

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O=C1N(C(=O)c2c3c1ccc(N1CCCC1)c3ccc2)c1c2c(nccc2)c(cc1)C

InChI:

InChI=1/C26H21N3O2/c1-16-9-11-22(18-8-5-13-27-24(16)18)29-25(30)19-7-4-6-17-21(28-14-2-3-15-28)12-10-20(23(17)19)26(29)31/h4-13H,2-3,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.039 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.86527	SlogP: 5.09722	Reactive groups: 0

Topological Properties
Globularity: 0.0968352	Sterimol/B1: 3.27471	Sterimol/B2: 3.50443	Sterimol/B3: 6.33032
Sterimol/B4: 6.46347	Sterimol/L: 18.2827

Surface and Volume Properties
Accessible surface: 656.235	Positive charged surface: 418.325	Negative charged surface: 225.18	Volume: 388.5
Hydrophobic surface: 577.856	Hydrophilic surface: 78.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.