MMsINC Database Search


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MMsINC code: MMs00329146

Type: Ionized
Formula: C₁₂H₂₂N₂O+2

SMILES:

O(C)c1cc(ccc1)C[NH+](CCC[NH3+])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5165 kcal/mol

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

Topological Properties
Globularity: 0.0562524	Sterimol/B1: 2.27671	Sterimol/B2: 2.4145	Sterimol/B3: 4.2183
Sterimol/B4: 5.96764	Sterimol/L: 16.1879

Surface and Volume Properties
Accessible surface: 480.604	Positive charged surface: 411.488	Negative charged surface: 69.1165	Volume: 237.5
Hydrophobic surface: 358.23	Hydrophilic surface: 122.374

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:

MMs00329145
ASINEX-ZINC04384431