MMsINC Database Search


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MMsINC code: MMs00043391

Type: Ionized
Formula: C₁₆H₁₇NO

SMILES:

[O-]C1C[NH+](C1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5071 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.01766	SlogP: 1.5691	Reactive groups: 0

Topological Properties
Globularity: 0.30793	Sterimol/B1: 2.13208	Sterimol/B2: 3.62525	Sterimol/B3: 3.99886
Sterimol/B4: 8.34984	Sterimol/L: 11.9438

Surface and Volume Properties
Accessible surface: 474.493	Positive charged surface: 204.534	Negative charged surface: 188.643	Volume: 254.125
Hydrophobic surface: 419.215	Hydrophilic surface: 55.278

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

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Parent related molecule:

MMs00043390
APOLLO-ZINC00133425