MMsINC Database Search


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

MMsINC code: MMs01166388

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N1CCCCC1)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C

InChI:

InChI=1/C22H26N4O/c1-16-9-10-17(2)20(14-16)26-21(22(27)25-12-5-4-6-13-25)15-18(23-26)19-8-7-11-24(19)3/h7-11,14-15H,4-6,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.17 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -3.8216	SlogP: 4.47994	Reactive groups: 0

Topological Properties
Globularity: 0.174984	Sterimol/B1: 2.44358	Sterimol/B2: 5.25673	Sterimol/B3: 6.70832
Sterimol/B4: 8.03404	Sterimol/L: 15.0805

Surface and Volume Properties
Accessible surface: 633.642	Positive charged surface: 424.903	Negative charged surface: 208.74	Volume: 371.375
Hydrophobic surface: 580.952	Hydrophilic surface: 52.69

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.