MMsINC Database Search


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MMsINC code: MMs02864807

Type: Ionized
Formula: C₁₂H₂₀NO+

SMILES:

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

InChI:

InChI=1/C12H19NO/c1-12(2,13(3)4)11(14)10-8-6-5-7-9-10/h5-9,11,14H,1-4H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7768 kcal/mol

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

Topological Properties
Globularity: 0.295082	Sterimol/B1: 2.49305	Sterimol/B2: 2.9741	Sterimol/B3: 4.50099
Sterimol/B4: 6.00894	Sterimol/L: 11.1641

Surface and Volume Properties
Accessible surface: 411.972	Positive charged surface: 303.551	Negative charged surface: 108.421	Volume: 220.25
Hydrophobic surface: 312.495	Hydrophilic surface: 99.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02864806
PUBCHEM-ZINC02045832