MMsINC Database Search


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MMsINC code: MMs00283884

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=CNC(Cc1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-16(17-13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,17,18)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8313 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.58387	SlogP: 3.20197	Reactive groups: 0

Topological Properties
Globularity: 0.129789	Sterimol/B1: 2.36522	Sterimol/B2: 2.7858	Sterimol/B3: 4.81844
Sterimol/B4: 5.79293	Sterimol/L: 14.2376

Surface and Volume Properties
Accessible surface: 453.681	Positive charged surface: 268.68	Negative charged surface: 185.002	Volume: 250.875
Hydrophobic surface: 391.339	Hydrophilic surface: 62.342

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