MMsINC Database Search


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MMsINC code: MMs00122853

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

Nc1ccc(N2CCCCCC2)cc1

InChI:

InChI=1/C12H18N2/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2431 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.98909	SlogP: 2.6492	Reactive groups: 0

Topological Properties
Globularity: 0.135843	Sterimol/B1: 2.52263	Sterimol/B2: 3.0721	Sterimol/B3: 4.3004
Sterimol/B4: 4.59327	Sterimol/L: 12.8994

Surface and Volume Properties
Accessible surface: 413.917	Positive charged surface: 309.922	Negative charged surface: 103.995	Volume: 210.125
Hydrophobic surface: 343.488	Hydrophilic surface: 70.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.