MMsINC Database Search


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MMsINC code: MMs02703325

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C18H16N2O2/c1-13-2-6-15(7-3-13)16(11-19)10-14-4-8-17(9-5-14)22-12-18(20)21/h2-10H,12H2,1H3,(H2,20,21)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7181 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.82198	SlogP: 2.9233	Reactive groups: 0

Topological Properties
Globularity: 0.0357647	Sterimol/B1: 3.41207	Sterimol/B2: 3.73666	Sterimol/B3: 4.08968
Sterimol/B4: 4.86201	Sterimol/L: 19.198

Surface and Volume Properties
Accessible surface: 569.02	Positive charged surface: 328.092	Negative charged surface: 240.927	Volume: 289.375
Hydrophobic surface: 393.015	Hydrophilic surface: 176.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.