MMsINC Database Search


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MMsINC code: MMs00288782

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

O(C)c1ccc(cc1)C([NH+]1CCCCC1)CN

InChI:

InChI=1/C14H22N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4327 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.72783	SlogP: 0.8593	Reactive groups: 0

Topological Properties
Globularity: 0.155508	Sterimol/B1: 3.28297	Sterimol/B2: 3.44079	Sterimol/B3: 4.50682
Sterimol/B4: 5.77014	Sterimol/L: 14.2343

Surface and Volume Properties
Accessible surface: 490.036	Positive charged surface: 400.079	Negative charged surface: 89.9564	Volume: 258.5
Hydrophobic surface: 413.628	Hydrophilic surface: 76.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00288781
ASINEX-ZINC03454501