MMsINC Database Search


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MMsINC code: MMs01866397

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1c2c(CC1C)cc(cc2)\C=C(\C(=O)NCCc1ccccc1)/C#N

InChI:

InChI=1/C21H20N2O2/c1-15-11-18-12-17(7-8-20(18)25-15)13-19(14-22)21(24)23-10-9-16-5-3-2-4-6-16/h2-8,12-13,15H,9-11H2,1H3,(H,23,24)/b19-13+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3332 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.81462	SlogP: 3.27582	Reactive groups: 0

Topological Properties
Globularity: 0.0310782	Sterimol/B1: 2.44267	Sterimol/B2: 2.56589	Sterimol/B3: 4.80128
Sterimol/B4: 6.21826	Sterimol/L: 20.5432

Surface and Volume Properties
Accessible surface: 623.526	Positive charged surface: 371.646	Negative charged surface: 251.88	Volume: 335.375
Hydrophobic surface: 488.585	Hydrophilic surface: 134.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.