MMsINC Database Search


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MMsINC code: MMs02874068

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)c1ccncc1)Cc1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-2-26-20-10-8-18(9-11-20)21(16-17-6-4-3-5-7-17)24-22(25)19-12-14-23-15-13-19/h3-15,21H,2,16H2,1H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9846 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.24773	SlogP: 4.28957	Reactive groups: 0

Topological Properties
Globularity: 0.0597514	Sterimol/B1: 3.20975	Sterimol/B2: 3.75417	Sterimol/B3: 6.03288
Sterimol/B4: 6.17681	Sterimol/L: 16.8655

Surface and Volume Properties
Accessible surface: 621.538	Positive charged surface: 412.382	Negative charged surface: 209.156	Volume: 353.75
Hydrophobic surface: 557.225	Hydrophilic surface: 64.313

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.