MMsINC Database Search


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

MMsINC code: MMs02815115

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

n1ccc2c(CCCC2)c1-c1nccc2c1CCCC2

InChI:

InChI=1/C18H20N2/c1-3-7-15-13(5-1)9-11-19-17(15)18-16-8-4-2-6-14(16)10-12-20-18/h9-12H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8285 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -4.35816	SlogP: 3.90108	Reactive groups: 0

Topological Properties
Globularity: 0.0969441	Sterimol/B1: 2.58371	Sterimol/B2: 2.81081	Sterimol/B3: 4.32521
Sterimol/B4: 7.27828	Sterimol/L: 13.5805

Surface and Volume Properties
Accessible surface: 492.795	Positive charged surface: 386.468	Negative charged surface: 106.326	Volume: 274.75
Hydrophobic surface: 475.109	Hydrophilic surface: 17.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.