MMsINC Database Search


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MMsINC code: MMs00821072

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCCCC1C

InChI:

InChI=1/C13H18N2O2/c1-11-4-2-3-9-14(11)10-12-5-7-13(8-6-12)15(16)17/h5-8,11H,2-4,9-10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.217 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.10353	SlogP: 1.8185	Reactive groups: 0

Topological Properties
Globularity: 0.131145	Sterimol/B1: 2.08731	Sterimol/B2: 3.64755	Sterimol/B3: 3.75092
Sterimol/B4: 6.7968	Sterimol/L: 13.8532

Surface and Volume Properties
Accessible surface: 461.608	Positive charged surface: 288.725	Negative charged surface: 172.884	Volume: 240
Hydrophobic surface: 348.847	Hydrophilic surface: 112.761

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

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:

MMs00821071
CHEMBRIDGE-ZINC04988963