MMsINC Database Search


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

MMsINC code: MMs02384136

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

n1(c2c(c3c1cccc3)cccc2)CCN1CCCC1

InChI:

InChI=1/C18H20N2/c1-3-9-17-15(7-1)16-8-2-4-10-18(16)20(17)14-13-19-11-5-6-12-19/h1-4,7-10H,5-6,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.168 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.86574	SlogP: 4.1567	Reactive groups: 0

Topological Properties
Globularity: 0.0566857	Sterimol/B1: 3.10224	Sterimol/B2: 3.21541	Sterimol/B3: 3.28898
Sterimol/B4: 8.74351	Sterimol/L: 13.6585

Surface and Volume Properties
Accessible surface: 520.197	Positive charged surface: 333.521	Negative charged surface: 175.82	Volume: 282
Hydrophobic surface: 516.27	Hydrophilic surface: 3.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02384137
NCID-ZINC04365795