MMsINC Database Search


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MMsINC code: MMs03398567

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N1CCC(CC1)(CC)c1ccccc1

InChI:

InChI=1/C13H19N/c1-2-13(8-10-14-11-9-13)12-6-4-3-5-7-12/h3-7,14H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4276 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.64423	SlogP: 2.7178	Reactive groups: 0

Topological Properties
Globularity: 0.325661	Sterimol/B1: 2.26142	Sterimol/B2: 2.5457	Sterimol/B3: 5.3697
Sterimol/B4: 5.47354	Sterimol/L: 11.46

Surface and Volume Properties
Accessible surface: 394.419	Positive charged surface: 282.063	Negative charged surface: 112.356	Volume: 212.375
Hydrophobic surface: 346.37	Hydrophilic surface: 48.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs03398568
PUBCHEM-ZINC05819470