MMsINC Database Search


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MMsINC code: MMs03020335

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

n1c(cccc1CN)CCCCC

InChI:

InChI=1/C11H18N2/c1-2-3-4-6-10-7-5-8-11(9-12)13-10/h5,7-8H,2-4,6,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4707 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -2.0054	SlogP: 2.53937	Reactive groups: 0

Topological Properties
Globularity: 0.0602327	Sterimol/B1: 2.97134	Sterimol/B2: 3.4239	Sterimol/B3: 3.64701
Sterimol/B4: 5.22346	Sterimol/L: 13.2539

Surface and Volume Properties
Accessible surface: 443.873	Positive charged surface: 334.373	Negative charged surface: 109.5	Volume: 203.375
Hydrophobic surface: 342.971	Hydrophilic surface: 100.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs03020336
PUBCHEM-ZINC03606293