MMsINC Database Search


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MMsINC code: MMs00599139

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O(C)c1ccc(cc1)\C=N\C(C)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-13(15-6-4-3-5-7-15)17-12-14-8-10-16(18-2)11-9-14/h3-13H,1-2H3/b17-12+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3311 kcal/mol

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

Topological Properties
Globularity: 0.0908604	Sterimol/B1: 2.10404	Sterimol/B2: 2.53084	Sterimol/B3: 5.31213
Sterimol/B4: 6.27447	Sterimol/L: 15.6372

Surface and Volume Properties
Accessible surface: 508.835	Positive charged surface: 330.936	Negative charged surface: 177.899	Volume: 256.375
Hydrophobic surface: 464.382	Hydrophilic surface: 44.453

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