MMsINC Database Search


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MMsINC code: MMs00500853

Type: Ionized
Formula: C₁₄H₂₀NO+

SMILES:

O=C1CC[NH+](CC1C)CCc1ccccc1

InChI:

InChI=1/C14H19NO/c1-12-11-15(10-8-14(12)16)9-7-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5733 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -1.73921	SlogP: 0.72287	Reactive groups: 0

Topological Properties
Globularity: 0.072539	Sterimol/B1: 2.52279	Sterimol/B2: 2.64446	Sterimol/B3: 3.77777
Sterimol/B4: 5.92393	Sterimol/L: 14.7639

Surface and Volume Properties
Accessible surface: 470.959	Positive charged surface: 321.566	Negative charged surface: 149.393	Volume: 239.75
Hydrophobic surface: 396.308	Hydrophilic surface: 74.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00500852
CHEMBLOCK-ZINC00129225