MMsINC Database Search


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MMsINC code: MMs02334638

Type: Ionized
Formula: C₁₂H₂₀NO+

SMILES:

OC(C([NH3+])CCCC)c1ccccc1

InChI:

InChI=1/C12H19NO/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h4-8,11-12,14H,2-3,9,13H2,1H3/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8522 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -2.38229	SlogP: 1.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0870033	Sterimol/B1: 2.40099	Sterimol/B2: 3.74315	Sterimol/B3: 3.94294
Sterimol/B4: 4.14263	Sterimol/L: 14.8389

Surface and Volume Properties
Accessible surface: 450.151	Positive charged surface: 328.362	Negative charged surface: 121.789	Volume: 219.375
Hydrophobic surface: 348.177	Hydrophilic surface: 101.974

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

search links for this molecule:

Parent related molecule:

MMs02334637
NCID-ZINC01706270