MMsINC Database Search


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MMsINC code: MMs00632669

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O(CC)c1ccc(cc1)\C=N\Cc1ccccc1

InChI:

InChI=1/C16H17NO/c1-2-18-16-10-8-15(9-11-16)13-17-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0311 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.63125	SlogP: 3.9708	Reactive groups: 0

Topological Properties
Globularity: 0.0620702	Sterimol/B1: 3.15747	Sterimol/B2: 3.71977	Sterimol/B3: 4.20845
Sterimol/B4: 5.80361	Sterimol/L: 16.1524

Surface and Volume Properties
Accessible surface: 521.231	Positive charged surface: 336.94	Negative charged surface: 184.291	Volume: 258.625
Hydrophobic surface: 465.477	Hydrophilic surface: 55.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.