MMsINC Database Search


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MMsINC code: MMs02261575

Type: Ionized
Formula: C₁₃H₁₇N₂O₂+

SMILES:

O=C1N(CCCCC[NH3+])C(=O)c2c1cccc2

InChI:

InChI=1/C13H16N2O2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5925 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -2.20701	SlogP: 0.6948	Reactive groups: 0

Topological Properties
Globularity: 0.0561409	Sterimol/B1: 2.24701	Sterimol/B2: 3.34431	Sterimol/B3: 4.19181
Sterimol/B4: 4.75213	Sterimol/L: 16.077

Surface and Volume Properties
Accessible surface: 487.398	Positive charged surface: 342.579	Negative charged surface: 144.819	Volume: 234.25
Hydrophobic surface: 326.227	Hydrophilic surface: 161.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02261574
NCID-ZINC01610730