MMsINC Database Search


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

MMsINC code: MMs01168813

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=C(N(CCCC)CCC(=O)N1CCc2c(C1)cccc2)c1ncc(nc1)C

InChI:

InChI=1/C22H28N4O2/c1-3-4-11-25(22(28)20-15-23-17(2)14-24-20)13-10-21(27)26-12-9-18-7-5-6-8-19(18)16-26/h5-8,14-15H,3-4,9-13,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.239 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -2.31952	SlogP: 3.26869	Reactive groups: 0

Topological Properties
Globularity: 0.13275	Sterimol/B1: 2.46215	Sterimol/B2: 3.65511	Sterimol/B3: 5.3565
Sterimol/B4: 11.7327	Sterimol/L: 16.5587

Surface and Volume Properties
Accessible surface: 685.341	Positive charged surface: 490.499	Negative charged surface: 194.843	Volume: 385.25
Hydrophobic surface: 590.509	Hydrophilic surface: 94.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.