MMsINC Database Search


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MMsINC code: MMs03168904

Type: Neutral
Formula: C₁₅H₂₀N₂

SMILES:

[nH]1cc(c2c1cccc2)CN1CC(CCC1)C

InChI:

InChI=1/C15H20N2/c1-12-5-4-8-17(10-12)11-13-9-16-15-7-3-2-6-14(13)15/h2-3,6-7,9,12,16H,4-5,8,10-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0499 kcal/mol

Physical Properties
Molecular Weight: 228.339 g/mol	logS: -2.50215	SlogP: 3.6662	Reactive groups: 0

Topological Properties
Globularity: 0.0874372	Sterimol/B1: 3.38261	Sterimol/B2: 3.51992	Sterimol/B3: 4.49874
Sterimol/B4: 4.6077	Sterimol/L: 13.802

Surface and Volume Properties
Accessible surface: 465.558	Positive charged surface: 323.694	Negative charged surface: 138.511	Volume: 247.625
Hydrophobic surface: 388.191	Hydrophilic surface: 77.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03168905
PUBCHEM-ZINC04773141