MMsINC Database Search


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MMsINC code: MMs02857431

Type: Neutral
Formula: C₁₃H₂₂N₂

SMILES:

n1ccc(N(CCCC)CCCC)cc1

InChI:

InChI=1/C13H22N2/c1-3-5-11-15(12-6-4-2)13-7-9-14-10-8-13/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6225 kcal/mol

Physical Properties
Molecular Weight: 206.333 g/mol	logS: -2.14255	SlogP: 3.4882	Reactive groups: 0

Topological Properties
Globularity: 0.0979166	Sterimol/B1: 2.18531	Sterimol/B2: 2.46187	Sterimol/B3: 3.5629
Sterimol/B4: 8.00026	Sterimol/L: 13.5277

Surface and Volume Properties
Accessible surface: 474.444	Positive charged surface: 376.353	Negative charged surface: 98.0912	Volume: 239.75
Hydrophobic surface: 405.806	Hydrophilic surface: 68.638

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