MMsINC Database Search


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MMsINC code: MMs02703288

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O(CC)c1ccccc1\C=C(/C#N)\c1ccc(cc1)C

InChI:

InChI=1/C18H17NO/c1-3-20-18-7-5-4-6-16(18)12-17(13-19)15-10-8-14(2)9-11-15/h4-12H,3H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0073 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.87063	SlogP: 4.4579	Reactive groups: 0

Topological Properties
Globularity: 0.0650627	Sterimol/B1: 2.08734	Sterimol/B2: 3.67885	Sterimol/B3: 3.75636
Sterimol/B4: 8.93026	Sterimol/L: 14.9888

Surface and Volume Properties
Accessible surface: 542.497	Positive charged surface: 323.855	Negative charged surface: 218.643	Volume: 281
Hydrophobic surface: 461.343	Hydrophilic surface: 81.154

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.