MMsINC Database Search


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MMsINC code: MMs00329150

Type: Ionized
Formula: C₁₂H₂₂N₂O+2

SMILES:

O(C)c1ccccc1C[NH+](CCC[NH3+])C

InChI:

InChI=1/C12H20N2O/c1-14(9-5-8-13)10-11-6-3-4-7-12(11)15-2/h3-4,6-7H,5,8-10,13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.024 kcal/mol

Physical Properties
Molecular Weight: 210.321 g/mol	logS: -1.15106	SlogP: -0.3917	Reactive groups: 0

Topological Properties
Globularity: 0.0777069	Sterimol/B1: 2.14385	Sterimol/B2: 2.73166	Sterimol/B3: 4.79231
Sterimol/B4: 6.20383	Sterimol/L: 14.4723

Surface and Volume Properties
Accessible surface: 468.587	Positive charged surface: 400.593	Negative charged surface: 67.9941	Volume: 235.375
Hydrophobic surface: 360.471	Hydrophilic surface: 108.116

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

MMs00329149
ASINEX-ZINC04384433