MMsINC Database Search


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

MMsINC code: MMs02697159

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1c2c(n(CCC)c1Nc1cccc(C)c1C)cccc2

InChI:

InChI=1/C18H21N3/c1-4-12-21-17-11-6-5-9-16(17)20-18(21)19-15-10-7-8-13(2)14(15)3/h5-11H,4,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5958 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -5.08402	SlogP: 5.07314	Reactive groups: 0

Topological Properties
Globularity: 0.0408889	Sterimol/B1: 1.969	Sterimol/B2: 2.46536	Sterimol/B3: 3.46343
Sterimol/B4: 9.40793	Sterimol/L: 15.1574

Surface and Volume Properties
Accessible surface: 543.176	Positive charged surface: 343.437	Negative charged surface: 199.739	Volume: 296.5
Hydrophobic surface: 498.218	Hydrophilic surface: 44.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.