MMsINC Database Search


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

MMsINC code: MMs03285524

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O(C(n1nnc2c1cccc2)C(O)c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H21N3O2/c30-25(21-17-15-20(16-18-21)19-9-3-1-4-10-19)26(31-22-11-5-2-6-12-22)29-24-14-8-7-13-23(24)27-28-29/h1-18,25-26,30H/t25-,26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.295 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.76786	SlogP: 5.6005	Reactive groups: 0

Topological Properties
Globularity: 0.114525	Sterimol/B1: 3.36197	Sterimol/B2: 4.20938	Sterimol/B3: 5.08886
Sterimol/B4: 7.10359	Sterimol/L: 18.7597

Surface and Volume Properties
Accessible surface: 681.073	Positive charged surface: 326.273	Negative charged surface: 344.411	Volume: 396.375
Hydrophobic surface: 595.604	Hydrophilic surface: 85.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.