MMsINC Database Search


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MMsINC code: MMs00670772

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(Nc1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C23H22N2O2/c1-16-10-6-7-13-19(16)22(26)25-21-15-9-8-14-20(21)23(27)24-17(2)18-11-4-3-5-12-18/h3-15,17H,1-2H3,(H,24,27)(H,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.583 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.07003	SlogP: 4.83382	Reactive groups: 0

Topological Properties
Globularity: 0.0567423	Sterimol/B1: 2.33012	Sterimol/B2: 5.24822	Sterimol/B3: 5.76095
Sterimol/B4: 6.02256	Sterimol/L: 17.9257

Surface and Volume Properties
Accessible surface: 640.421	Positive charged surface: 367.307	Negative charged surface: 273.115	Volume: 359
Hydrophobic surface: 581.888	Hydrophilic surface: 58.533

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

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Ions/Tautomers related molecules: no related molecules available.