MMsINC Database Search


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MMsINC code: MMs00526623

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C1NC(Cc2c1cc(c1c2cccc1)C)(C)C

InChI:

InChI=1/C16H17NO/c1-10-8-13-14(9-16(2,3)17-15(13)18)12-7-5-4-6-11(10)12/h4-8H,9H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.743 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.7211	SlogP: 3.21269	Reactive groups: 0

Topological Properties
Globularity: 0.0817318	Sterimol/B1: 2.91579	Sterimol/B2: 3.28873	Sterimol/B3: 3.40615
Sterimol/B4: 7.50389	Sterimol/L: 12.1209

Surface and Volume Properties
Accessible surface: 446.72	Positive charged surface: 264.527	Negative charged surface: 173.094	Volume: 244.625
Hydrophobic surface: 350.759	Hydrophilic surface: 95.961

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