MMsINC Database Search


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MMsINC code: MMs02288295

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(C(=O)N(C(C#N)c1ccccc1)CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20N2O2/c24-18-22(20-12-6-2-7-13-20)25(17-16-19-10-4-1-5-11-19)23(26)27-21-14-8-3-9-15-21/h1-15,22H,16-17H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7428 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.44091	SlogP: 5.09045	Reactive groups: 0

Topological Properties
Globularity: 0.147242	Sterimol/B1: 3.83143	Sterimol/B2: 4.03036	Sterimol/B3: 4.61987
Sterimol/B4: 7.46432	Sterimol/L: 15.6621

Surface and Volume Properties
Accessible surface: 620.68	Positive charged surface: 337.084	Negative charged surface: 283.597	Volume: 359.375
Hydrophobic surface: 545.442	Hydrophilic surface: 75.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.