MMsINC Database Search


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MMsINC code: MMs02806922

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)NC(C)c1ccccc1)\C#N

InChI:

InChI=1/C18H16N2O2/c1-13(15-5-3-2-4-6-15)20-18(22)16(12-19)11-14-7-9-17(21)10-8-14/h2-11,13,21H,1H3,(H,20,22)/b16-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8281 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.15695	SlogP: 3.27208	Reactive groups: 0

Topological Properties
Globularity: 0.0535478	Sterimol/B1: 2.12478	Sterimol/B2: 2.57519	Sterimol/B3: 5.10898
Sterimol/B4: 6.07675	Sterimol/L: 17.2271

Surface and Volume Properties
Accessible surface: 555.382	Positive charged surface: 298.855	Negative charged surface: 256.527	Volume: 289.5
Hydrophobic surface: 402.973	Hydrophilic surface: 152.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.