MMsINC Database Search


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MMsINC code: MMs02362118

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O=C(N1C(C[NH2+]CC1C)C)c1ccccc1

InChI:

InChI=1/C13H18N2O/c1-10-8-14-9-11(2)15(10)13(16)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0694 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.97083	SlogP: 0.4828	Reactive groups: 0

Topological Properties
Globularity: 0.217076	Sterimol/B1: 2.25082	Sterimol/B2: 2.54395	Sterimol/B3: 5.03082
Sterimol/B4: 6.25405	Sterimol/L: 12.4491

Surface and Volume Properties
Accessible surface: 442.97	Positive charged surface: 313.493	Negative charged surface: 129.477	Volume: 234.375
Hydrophobic surface: 339.658	Hydrophilic surface: 103.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02362117
NCID-ZINC01750996