MMsINC Database Search


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MMsINC code: MMs03018857

Type: Ionized
Formula: C₁₆H₁₈NO+

SMILES:

O=C(C(C[NH2+]C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-17-12-15(13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14/h2-11,15,17H,12H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7433 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -3.13627	SlogP: 1.8463	Reactive groups: 0

Topological Properties
Globularity: 0.184913	Sterimol/B1: 2.52429	Sterimol/B2: 3.367	Sterimol/B3: 4.47571
Sterimol/B4: 7.97499	Sterimol/L: 13.7035

Surface and Volume Properties
Accessible surface: 489.608	Positive charged surface: 321.061	Negative charged surface: 168.547	Volume: 259.5
Hydrophobic surface: 417.358	Hydrophilic surface: 72.25

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

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Parent related molecule:

MMs03018856
PUBCHEM-ZINC03600909