MMsINC Database Search


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

MMsINC code: MMs02848353

Type: Neutral
Formula: C₁₈H₂₄N₂

SMILES:

n1c2c(CCCC2)c(NCC(C)C)c2cc(ccc12)C

InChI:

InChI=1/C18H24N2/c1-12(2)11-19-18-14-6-4-5-7-16(14)20-17-9-8-13(3)10-15(17)18/h8-10,12H,4-7,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.38 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -4.06336	SlogP: 4.48986	Reactive groups: 0

Topological Properties
Globularity: 0.0911143	Sterimol/B1: 3.09841	Sterimol/B2: 3.2713	Sterimol/B3: 3.50847
Sterimol/B4: 9.05863	Sterimol/L: 12.6161

Surface and Volume Properties
Accessible surface: 529.028	Positive charged surface: 372.928	Negative charged surface: 151.527	Volume: 291.875
Hydrophobic surface: 461.153	Hydrophilic surface: 67.875

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.