MMsINC Database Search


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

MMsINC code: MMs01065786

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(N(Cc1ccccc1)C(C)C)c1c(nn(c1-n1cccc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C26H28N4O/c1-19(2)29(18-22-10-6-5-7-11-22)26(31)24-21(4)27-30(23-14-12-20(3)13-15-23)25(24)28-16-8-9-17-28/h5-17,19H,18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.14 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -5.26091	SlogP: 5.59704	Reactive groups: 0

Topological Properties
Globularity: 0.137119	Sterimol/B1: 3.92642	Sterimol/B2: 4.57022	Sterimol/B3: 4.79275
Sterimol/B4: 7.43578	Sterimol/L: 16.0891

Surface and Volume Properties
Accessible surface: 654.299	Positive charged surface: 394.508	Negative charged surface: 259.791	Volume: 426.375
Hydrophobic surface: 577.481	Hydrophilic surface: 76.818

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.