MMsINC Database Search


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MMsINC code: MMs03538741

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

Oc1ccc(cc1)\C=C\C(=O)NCCCC[NH3+]

InChI:

InChI=1/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/p+1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9479 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.74539	SlogP: 0.5437	Reactive groups: 0

Topological Properties
Globularity: 0.022998	Sterimol/B1: 2.43522	Sterimol/B2: 3.058	Sterimol/B3: 3.37801
Sterimol/B4: 5.33106	Sterimol/L: 18.2502

Surface and Volume Properties
Accessible surface: 523.268	Positive charged surface: 373.609	Negative charged surface: 149.659	Volume: 247.25
Hydrophobic surface: 340.205	Hydrophilic surface: 183.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03538740
PUBCHEM-ZINC06092603