MMsINC Database Search


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MMsINC code: MMs02207452

Type: Tautomer
Formula: C₁₅H₂₇N

SMILES:

N(C1CCCCC1CC=C)C1CCCCC1

InChI:

InChI=1/C15H27N/c1-2-8-13-9-6-7-12-15(13)16-14-10-4-3-5-11-14/h2,13-16H,1,3-12H2/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2777 kcal/mol

Physical Properties
Molecular Weight: 221.388 g/mol	logS: -3.17937	SlogP: 4.0436	Reactive groups: 0

Topological Properties
Globularity: 0.139654	Sterimol/B1: 2.097	Sterimol/B2: 2.63306	Sterimol/B3: 4.23889
Sterimol/B4: 8.1159	Sterimol/L: 12.9799

Surface and Volume Properties
Accessible surface: 472.942	Positive charged surface: 360.27	Negative charged surface: 112.672	Volume: 259.625
Hydrophobic surface: 425.993	Hydrophilic surface: 46.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02207451
NANOSIN-ZINC04428139