MMsINC Database Search


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MMsINC code: MMs02361649

Type: Ionized
Formula: C₁₆H₁₉N₂O+

SMILES:

O(CCCc1ccccc1)c1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C16H18N2O/c17-16(18)14-9-4-10-15(12-14)19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H3,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4561 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -3.89489	SlogP: 1.16257	Reactive groups: 0

Topological Properties
Globularity: 0.0478366	Sterimol/B1: 3.10376	Sterimol/B2: 3.67474	Sterimol/B3: 3.70868
Sterimol/B4: 5.90184	Sterimol/L: 17.3938

Surface and Volume Properties
Accessible surface: 547.699	Positive charged surface: 368.416	Negative charged surface: 179.283	Volume: 271.125
Hydrophobic surface: 418.911	Hydrophilic surface: 128.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02361648
NCID-ZINC01749230