MMsINC Database Search


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MMsINC code: MMs00287394

Type: Ionized
Formula: C₁₆H₂₆NO+

SMILES:

O(CCCCCC)c1ccccc1C[NH2+]C1CC1

InChI:

InChI=1/C16H25NO/c1-2-3-4-7-12-18-16-9-6-5-8-14(16)13-17-15-10-11-15/h5-6,8-9,15,17H,2-4,7,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9895 kcal/mol

Physical Properties
Molecular Weight: 248.39 g/mol	logS: -3.77839	SlogP: 3.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0399218	Sterimol/B1: 3.1281	Sterimol/B2: 3.39491	Sterimol/B3: 5.43517
Sterimol/B4: 6.85294	Sterimol/L: 15.7285

Surface and Volume Properties
Accessible surface: 565.86	Positive charged surface: 422.213	Negative charged surface: 143.647	Volume: 286.875
Hydrophobic surface: 490.303	Hydrophilic surface: 75.557

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:

MMs00287393
ASINEX-ZINC03159991