MMsINC Database Search


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MMsINC code: MMs01987367

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

OC(C([NH+]1CCCCC1)C#N)c1ccccc1

InChI:

InChI=1/C14H18N2O/c15-11-13(16-9-5-2-6-10-16)14(17)12-7-3-1-4-8-12/h1,3-4,7-8,13-14,17H,2,5-6,9-10H2/p+1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9924 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -2.16092	SlogP: 0.776484	Reactive groups: 0

Topological Properties
Globularity: 0.0885215	Sterimol/B1: 3.38136	Sterimol/B2: 3.76252	Sterimol/B3: 3.78885
Sterimol/B4: 4.39322	Sterimol/L: 14.476

Surface and Volume Properties
Accessible surface: 465.904	Positive charged surface: 318.102	Negative charged surface: 147.803	Volume: 246.75
Hydrophobic surface: 371.477	Hydrophilic surface: 94.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01987366
IFLAB-ZINC01871709