MMsINC Database Search


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MMsINC code: MMs01718968

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C(C(=O)NC(CCc1ccccc1)C)C)c1ccc(cc1)C#N

InChI:

InChI=1/C20H22N2O2/c1-15(8-9-17-6-4-3-5-7-17)22-20(23)16(2)24-19-12-10-18(14-21)11-13-19/h3-7,10-13,15-16H,8-9H2,1-2H3,(H,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.933 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.64432	SlogP: 3.46305	Reactive groups: 0

Topological Properties
Globularity: 0.0465534	Sterimol/B1: 2.20949	Sterimol/B2: 2.47394	Sterimol/B3: 4.76323
Sterimol/B4: 7.69749	Sterimol/L: 20.1781

Surface and Volume Properties
Accessible surface: 624.854	Positive charged surface: 360.627	Negative charged surface: 264.227	Volume: 332.875
Hydrophobic surface: 467.743	Hydrophilic surface: 157.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.