MMsINC Database Search


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MMsINC code: MMs02825628

Type: Neutral
Formula: C₁₄H₂₃N

SMILES:

N(CC(CCCC)CC)c1ccccc1

InChI:

InChI=1/C14H23N/c1-3-5-9-13(4-2)12-15-14-10-7-6-8-11-14/h6-8,10-11,13,15H,3-5,9,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4285 kcal/mol

Physical Properties
Molecular Weight: 205.345 g/mol	logS: -3.97297	SlogP: 4.3149	Reactive groups: 0

Topological Properties
Globularity: 0.0758515	Sterimol/B1: 2.56947	Sterimol/B2: 3.53856	Sterimol/B3: 4.03391
Sterimol/B4: 4.33831	Sterimol/L: 16.1572

Surface and Volume Properties
Accessible surface: 484.002	Positive charged surface: 332.902	Negative charged surface: 151.1	Volume: 244
Hydrophobic surface: 427.767	Hydrophilic surface: 56.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.