MMsINC Database Search


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MMsINC code: MMs02393487

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O(C)c1ccccc1\C=C(\CC)/c1ccncc1

InChI:

InChI=1/C16H17NO/c1-3-13(14-8-10-17-11-9-14)12-15-6-4-5-7-16(15)18-2/h4-12H,3H2,1-2H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.123 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.58347	SlogP: 4.0408	Reactive groups: 0

Topological Properties
Globularity: 0.0503996	Sterimol/B1: 2.38774	Sterimol/B2: 2.91874	Sterimol/B3: 3.17647
Sterimol/B4: 7.94532	Sterimol/L: 13.3557

Surface and Volume Properties
Accessible surface: 480.928	Positive charged surface: 347.118	Negative charged surface: 133.81	Volume: 253.625
Hydrophobic surface: 444.552	Hydrophilic surface: 36.376

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.