MMsINC Database Search


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MMsINC code: MMs00087469

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH+](CCN1CCc2c1cccc2)(C)C

InChI:

InChI=1/C12H18N2/c1-13(2)9-10-14-8-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4073 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.36966	SlogP: 0.19357	Reactive groups: 0

Topological Properties
Globularity: 0.0828546	Sterimol/B1: 2.63182	Sterimol/B2: 3.54636	Sterimol/B3: 3.88155
Sterimol/B4: 5.46457	Sterimol/L: 12.7284

Surface and Volume Properties
Accessible surface: 433.004	Positive charged surface: 357.549	Negative charged surface: 75.4547	Volume: 218.25
Hydrophobic surface: 361.413	Hydrophilic surface: 71.591

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

MMs00087470
ASINEX-ZINC00185131