MMsINC Database Search


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MMsINC code: MMs02313333

Type: Tautomer
Formula: C₁₅H₂₃N

SMILES:

N1(CCCC1)C(Cc1ccccc1)CCC

InChI:

InChI=1/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7605 kcal/mol

Physical Properties
Molecular Weight: 217.356 g/mol	logS: -2.91438	SlogP: 3.49357	Reactive groups: 0

Topological Properties
Globularity: 0.148784	Sterimol/B1: 2.56791	Sterimol/B2: 3.42672	Sterimol/B3: 3.62345
Sterimol/B4: 6.44921	Sterimol/L: 13.3379

Surface and Volume Properties
Accessible surface: 466.842	Positive charged surface: 328.999	Negative charged surface: 137.843	Volume: 251.375
Hydrophobic surface: 443.171	Hydrophilic surface: 23.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02313332
NCID-ZINC01678599