MMsINC Database Search


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

MMsINC code: MMs03332803

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O\N=C/1\CCCCCCCCCCC\1n1c2c(nc1)cccc2

InChI:

InChI=1/C19H27N3O/c23-21-17-12-7-5-3-1-2-4-6-8-13-19(17)22-15-20-16-11-9-10-14-18(16)22/h9-11,14-15,19,23H,1-8,12-13H2/b21-17-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.146 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -5.57255	SlogP: 5.4177	Reactive groups: 0

Topological Properties
Globularity: 0.397597	Sterimol/B1: 3.14008	Sterimol/B2: 4.11055	Sterimol/B3: 5.75984
Sterimol/B4: 7.52	Sterimol/L: 12.9868

Surface and Volume Properties
Accessible surface: 521.994	Positive charged surface: 358.035	Negative charged surface: 163.959	Volume: 321
Hydrophobic surface: 437.013	Hydrophilic surface: 84.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.