MMsINC Database Search


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MMsINC code: MMs03409694

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N(C(CCC)CC=C)c1ccccc1

InChI:

InChI=1/C13H19N/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h3,5-7,10-12,14H,1,4,8-9H2,2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1865 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.91714	SlogP: 3.8433	Reactive groups: 0

Topological Properties
Globularity: 0.173697	Sterimol/B1: 2.26179	Sterimol/B2: 2.87225	Sterimol/B3: 3.95708
Sterimol/B4: 8.10446	Sterimol/L: 11.7233

Surface and Volume Properties
Accessible surface: 442.064	Positive charged surface: 289.202	Negative charged surface: 152.861	Volume: 220.5
Hydrophobic surface: 364.89	Hydrophilic surface: 77.174

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.