MMsINC Database Search


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MMsINC code: MMs02244721

Type: Tautomer
Formula: C₁₅H₂₀N₂

SMILES:

[nH]1cc(c2c1cccc2)CCN1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3647 kcal/mol

Physical Properties
Molecular Weight: 228.339 g/mol	logS: -2.36185	SlogP: 3.19627	Reactive groups: 0

Topological Properties
Globularity: 0.0715099	Sterimol/B1: 2.55856	Sterimol/B2: 3.11144	Sterimol/B3: 3.59277
Sterimol/B4: 6.73968	Sterimol/L: 14.5436

Surface and Volume Properties
Accessible surface: 476.598	Positive charged surface: 339.704	Negative charged surface: 132.175	Volume: 245.75
Hydrophobic surface: 428.511	Hydrophilic surface: 48.087

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:

Parent related molecule:

MMs02244720
NCID-ZINC01589407