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MMsINC code: MMs02445262

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH3+]CCN1c2c(CCC1C)cccc2

InChI:

InChI=1/C12H18N2/c1-10-6-7-11-4-2-3-5-12(11)14(10)9-8-13/h2-5,10H,6-9,13H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4643 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.69211	SlogP: 1.06957	Reactive groups: 0

Topological Properties
Globularity: 0.213823	Sterimol/B1: 2.42336	Sterimol/B2: 2.53967	Sterimol/B3: 4.75349
Sterimol/B4: 7.76257	Sterimol/L: 10.8943

Surface and Volume Properties
Accessible surface: 418.56	Positive charged surface: 322.245	Negative charged surface: 96.3145	Volume: 213.875
Hydrophobic surface: 319.029	Hydrophilic surface: 99.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs02445263
NCID-ZINC05160361