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MMsINC code: MMs02319589

Type: Tautomer
Formula: C₁₆H₁₉N

SMILES:

N1(CCCCC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H19N/c1-4-11-17(12-5-1)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-3,6-10H,1,4-5,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0393 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.88836	SlogP: 4.0921	Reactive groups: 0

Topological Properties
Globularity: 0.149157	Sterimol/B1: 2.88103	Sterimol/B2: 3.10067	Sterimol/B3: 4.21288
Sterimol/B4: 7.15561	Sterimol/L: 12.2626

Surface and Volume Properties
Accessible surface: 448.313	Positive charged surface: 311.888	Negative charged surface: 128.466	Volume: 245.375
Hydrophobic surface: 441.618	Hydrophilic surface: 6.695

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:

Parent related molecule:

MMs02319588
NCID-ZINC01686741