MMsINC Database Search


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MMsINC code: MMs00821275

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCC(CC1)C

InChI:

InChI=1/C13H18N2O2/c1-11-6-8-14(9-7-11)10-12-2-4-13(5-3-12)15(16)17/h2-5,11H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3475 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.29154	SlogP: 1.676	Reactive groups: 0

Topological Properties
Globularity: 0.123124	Sterimol/B1: 2.50104	Sterimol/B2: 3.22637	Sterimol/B3: 4.42211
Sterimol/B4: 5.24435	Sterimol/L: 14.7879

Surface and Volume Properties
Accessible surface: 464.529	Positive charged surface: 301.306	Negative charged surface: 163.223	Volume: 239
Hydrophobic surface: 345.61	Hydrophilic surface: 118.919

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

MMs00821274
CHEMBRIDGE-ZINC04989133