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MMsINC code: MMs02436058

Type: Tautomer
Formula: C₁₅H₁₉N

SMILES:

NCC(C(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H19N/c1-11(2)15(10-16)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,15H,10,16H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1508 kcal/mol

Physical Properties
Molecular Weight: 213.324 g/mol	logS: -4.22136	SlogP: 3.5381	Reactive groups: 0

Topological Properties
Globularity: 0.305971	Sterimol/B1: 3.89909	Sterimol/B2: 3.92952	Sterimol/B3: 5.3739
Sterimol/B4: 5.83212	Sterimol/L: 11.7961

Surface and Volume Properties
Accessible surface: 434.82	Positive charged surface: 281.838	Negative charged surface: 149.911	Volume: 236.75
Hydrophobic surface: 344.286	Hydrophilic surface: 90.534

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:

Parent related molecule:

MMs02436057
NCID-ZINC05064609