MMsINC Database Search


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MMsINC code: MMs00290082

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N1CCCCC1CCc1ccccc1

InChI:

InChI=1/C13H19N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-3,6-7,13-14H,4-5,8-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.96 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.14277	SlogP: 2.76127	Reactive groups: 0

Topological Properties
Globularity: 0.0747288	Sterimol/B1: 2.9293	Sterimol/B2: 3.54367	Sterimol/B3: 3.59938
Sterimol/B4: 3.66772	Sterimol/L: 14.2068

Surface and Volume Properties
Accessible surface: 435.557	Positive charged surface: 313.156	Negative charged surface: 122.401	Volume: 216.625
Hydrophobic surface: 420.748	Hydrophilic surface: 14.809

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

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Ions/Tautomers related molecules

MMs00290083
ASINEX-ZINC03734664