MMsINC Database Search


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MMsINC code: MMs02276993

Type: Tautomer
Formula: C₁₆H₂₇N

SMILES:

N(CCc1ccccc1)(CCCC)CCCC

InChI:

InChI=1/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2555 kcal/mol

Physical Properties
Molecular Weight: 233.399 g/mol	logS: -3.4062	SlogP: 4.13127	Reactive groups: 0

Topological Properties
Globularity: 0.0703621	Sterimol/B1: 2.45533	Sterimol/B2: 2.78053	Sterimol/B3: 3.60822
Sterimol/B4: 10.0325	Sterimol/L: 15.0078

Surface and Volume Properties
Accessible surface: 550.302	Positive charged surface: 396.272	Negative charged surface: 154.03	Volume: 280.5
Hydrophobic surface: 505.061	Hydrophilic surface: 45.241

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:

MMs02276992
NCID-ZINC01632461