MMsINC Database Search


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MMsINC code: MMs02361653

Type: Ionized
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O(CCCOc1ccccc1)c1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C16H18N2O2/c17-16(18)13-6-4-9-15(12-13)20-11-5-10-19-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H3,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4974 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -3.91024	SlogP: 0.9989	Reactive groups: 0

Topological Properties
Globularity: 0.0121089	Sterimol/B1: 2.65602	Sterimol/B2: 2.67317	Sterimol/B3: 3.17805
Sterimol/B4: 5.64563	Sterimol/L: 19.2709

Surface and Volume Properties
Accessible surface: 566.598	Positive charged surface: 384.21	Negative charged surface: 182.388	Volume: 277
Hydrophobic surface: 432.853	Hydrophilic surface: 133.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs02361652
NCID-ZINC01749234