MMsINC Database Search


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MMsINC code: MMs03063209

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N1CCCCCC1c1ccc(cc1)C

InChI:

InChI=1/C13H19N/c1-11-6-8-12(9-7-11)13-5-3-2-4-10-14-13/h6-9,13-14H,2-5,10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3889 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.55522	SlogP: 3.29522	Reactive groups: 0

Topological Properties
Globularity: 0.107417	Sterimol/B1: 3.1115	Sterimol/B2: 3.19966	Sterimol/B3: 3.92297
Sterimol/B4: 3.94312	Sterimol/L: 13.0897

Surface and Volume Properties
Accessible surface: 419.724	Positive charged surface: 294.575	Negative charged surface: 125.149	Volume: 213.25
Hydrophobic surface: 408.696	Hydrophilic surface: 11.028

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

MMs03063210
PUBCHEM-ZINC03734920