MMsINC Database Search


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MMsINC code: MMs00442163

Type: Tautomer
Formula: C₁₂H₂₀N₂+2

SMILES:

[NH3+]Cc1cc(ccc1)C[NH+]1CCCC1

InChI:

InChI=1/C12H18N2/c13-9-11-4-3-5-12(8-11)10-14-6-1-2-7-14/h3-5,8H,1-2,6-7,9-10,13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3651 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.42485	SlogP: 0.14	Reactive groups: 0

Topological Properties
Globularity: 0.0847171	Sterimol/B1: 2.56152	Sterimol/B2: 3.08811	Sterimol/B3: 3.85134
Sterimol/B4: 5.97085	Sterimol/L: 13.5796

Surface and Volume Properties
Accessible surface: 437.426	Positive charged surface: 363.367	Negative charged surface: 74.0589	Volume: 219.5
Hydrophobic surface: 331.63	Hydrophilic surface: 105.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00442162
ASINEX-ZINC06677785