MMsINC Database Search


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MMsINC code: MMs02637617

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1OC)C1(CCc2c([nH]c3c2cccc3)C1)C#N

InChI:

InChI=1/C21H20N2O2/c1-24-19-8-7-14(11-20(19)25-2)21(13-22)10-9-16-15-5-3-4-6-17(15)23-18(16)12-21/h3-8,11,23H,9-10,12H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.235 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.30499	SlogP: 4.13532	Reactive groups: 0

Topological Properties
Globularity: 0.0508355	Sterimol/B1: 2.40889	Sterimol/B2: 2.66848	Sterimol/B3: 5.60663
Sterimol/B4: 7.08774	Sterimol/L: 17.9366

Surface and Volume Properties
Accessible surface: 587.547	Positive charged surface: 394.663	Negative charged surface: 187.463	Volume: 328.375
Hydrophobic surface: 491.539	Hydrophilic surface: 96.008

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.