MMsINC Database Search


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MMsINC code: MMs00820584

Type: Ionized
Formula: C₁₆H₂₄NO+

SMILES:

O(CC=C)c1ccccc1C[NH+]1CCCCC1C

InChI:

InChI=1/C16H23NO/c1-3-12-18-16-10-5-4-9-15(16)13-17-11-7-6-8-14(17)2/h3-5,9-10,14H,1,6-8,11-13H2,2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2338 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -2.85991	SlogP: 2.4751	Reactive groups: 0

Topological Properties
Globularity: 0.206937	Sterimol/B1: 2.33047	Sterimol/B2: 5.68938	Sterimol/B3: 6.2285
Sterimol/B4: 6.34561	Sterimol/L: 12.439

Surface and Volume Properties
Accessible surface: 516.101	Positive charged surface: 362.735	Negative charged surface: 153.366	Volume: 277.375
Hydrophobic surface: 432.704	Hydrophilic surface: 83.397

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:

MMs00820583
CHEMBRIDGE-ZINC04988083