MMsINC Database Search


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MMsINC code: MMs03335649

Type: Ionized
Formula: C₁₂H₂₀NO+

SMILES:

OC(C([NH+](CC)C)C)c1ccccc1

InChI:

InChI=1/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/p+1/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2232 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.68382	SlogP: 0.7386	Reactive groups: 0

Topological Properties
Globularity: 0.121956	Sterimol/B1: 2.82529	Sterimol/B2: 3.52863	Sterimol/B3: 3.67914
Sterimol/B4: 5.20244	Sterimol/L: 13.2582

Surface and Volume Properties
Accessible surface: 437.048	Positive charged surface: 310.94	Negative charged surface: 126.108	Volume: 222.5
Hydrophobic surface: 344.289	Hydrophilic surface: 92.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03335648
PUBCHEM-ZINC05649583