MMsINC Database Search


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

MMsINC code: MMs00120035

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(Nc1c2c(nc(CCC)c1CC)cccc2)CCC

InChI:

InChI=1/C18H24N2O/c1-4-9-15-13(6-3)18(20-17(21)10-5-2)14-11-7-8-12-16(14)19-15/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3071 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -4.60593	SlogP: 4.48824	Reactive groups: 0

Topological Properties
Globularity: 0.0678698	Sterimol/B1: 2.30834	Sterimol/B2: 2.5181	Sterimol/B3: 3.65945
Sterimol/B4: 10.0044	Sterimol/L: 14.6349

Surface and Volume Properties
Accessible surface: 547.348	Positive charged surface: 365.354	Negative charged surface: 177.125	Volume: 301.75
Hydrophobic surface: 443.716	Hydrophilic surface: 103.632

Pharmacophoric Properties
Hydrogen bond donors: 1	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.