MMsINC Database Search


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MMsINC code: MMs02824371

Type: Ionized
Formula: C₁₂H₂₁N₂O+

SMILES:

OC(C[NH+](CCC)C)c1cc(N)ccc1

InChI:

InChI=1/C12H20N2O/c1-3-7-14(2)9-12(15)10-5-4-6-11(13)8-10/h4-6,8,12,15H,3,7,9,13H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9682 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -1.27926	SlogP: 0.3224	Reactive groups: 0

Topological Properties
Globularity: 0.0581634	Sterimol/B1: 2.7817	Sterimol/B2: 3.33841	Sterimol/B3: 4.0575
Sterimol/B4: 5.46261	Sterimol/L: 15.1234

Surface and Volume Properties
Accessible surface: 467.313	Positive charged surface: 365.281	Negative charged surface: 102.032	Volume: 232.875
Hydrophobic surface: 320.943	Hydrophilic surface: 146.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02824370
PUBCHEM-ZINC01846907