MMsINC Database Search


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

MMsINC code: MMs03107131

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

n1(cc(c2c1cccc2)CNCCc1ccccc1)C

InChI:

InChI=1/C18H20N2/c1-20-14-16(17-9-5-6-10-18(17)20)13-19-12-11-15-7-3-2-4-8-15/h2-10,14,19H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.856 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.13866	SlogP: 4.13617	Reactive groups: 0

Topological Properties
Globularity: 0.0288905	Sterimol/B1: 2.38485	Sterimol/B2: 2.86729	Sterimol/B3: 3.53173
Sterimol/B4: 7.61708	Sterimol/L: 16.8171

Surface and Volume Properties
Accessible surface: 553.966	Positive charged surface: 357.764	Negative charged surface: 191.451	Volume: 287.5
Hydrophobic surface: 518.984	Hydrophilic surface: 34.982

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

MMs03107132
PUBCHEM-ZINC04245197