MMsINC Database Search


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

MMsINC code: MMs01874350

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

[nH]1c2c(c3c1cccc3)c(nc1CC(C\C(=N/NCC)\c12)(C)C)CC

InChI:

InChI=1/C21H26N4/c1-5-14-18-13-9-7-8-10-15(13)24-20(18)19-16(23-14)11-21(3,4)12-17(19)25-22-6-2/h7-10,22,24H,5-6,11-12H2,1-4H3/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6562 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -4.65358	SlogP: 4.56444	Reactive groups: 0

Topological Properties
Globularity: 0.0585766	Sterimol/B1: 2.42072	Sterimol/B2: 3.21737	Sterimol/B3: 4.31993
Sterimol/B4: 8.36688	Sterimol/L: 14.5874

Surface and Volume Properties
Accessible surface: 609.919	Positive charged surface: 411.844	Negative charged surface: 188.607	Volume: 347.125
Hydrophobic surface: 506.24	Hydrophilic surface: 103.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.