MMsINC Database Search


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MMsINC code: MMs00839632

Type: Ionized
Formula: C₁₄H₂₀NO+

SMILES:

O=C(C([NH+](C)C)C(C=C)C)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-5-11(2)13(15(3)4)14(16)12-9-7-6-8-10-12/h5-11,13H,1H2,2-4H3/p+1/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6105 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -2.45666	SlogP: 1.2045	Reactive groups: 0

Topological Properties
Globularity: 0.202234	Sterimol/B1: 2.4338	Sterimol/B2: 2.47311	Sterimol/B3: 5.0373
Sterimol/B4: 6.69733	Sterimol/L: 12.404

Surface and Volume Properties
Accessible surface: 455.619	Positive charged surface: 318.097	Negative charged surface: 137.522	Volume: 248.5
Hydrophobic surface: 345.637	Hydrophilic surface: 109.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00839631
CHEMDIV-ZINC00205935