MMsINC Database Search


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MMsINC code: MMs00772004

Type: Ionized
Formula: C₁₄H₂₀NO+

SMILES:

O=C(\C(=C/c1ccccc1)\C)CC[NH+](C)C

InChI:

InChI=1/C14H19NO/c1-12(14(16)9-10-15(2)3)11-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3/p+1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3437 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -1.96798	SlogP: 1.1936	Reactive groups: 1

Topological Properties
Globularity: 0.0521263	Sterimol/B1: 2.31088	Sterimol/B2: 3.55297	Sterimol/B3: 4.18008
Sterimol/B4: 4.73668	Sterimol/L: 16.2325

Surface and Volume Properties
Accessible surface: 494.376	Positive charged surface: 362.285	Negative charged surface: 132.092	Volume: 247.25
Hydrophobic surface: 406.921	Hydrophilic surface: 87.455

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

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:

MMs00772003
CHEMBRIDGE-ZINC04575231