MMsINC Database Search


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MMsINC code: MMs00671802

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1C

InChI:

InChI=1/C23H22N2O2/c1-17-9-5-6-12-19(17)23(27)25-21-14-8-7-13-20(21)22(26)24-16-15-18-10-3-2-4-11-18/h2-14H,15-16H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.571 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.80429	SlogP: 4.21979	Reactive groups: 0

Topological Properties
Globularity: 0.0448949	Sterimol/B1: 2.72819	Sterimol/B2: 4.64982	Sterimol/B3: 5.72182
Sterimol/B4: 7.59007	Sterimol/L: 17.5471

Surface and Volume Properties
Accessible surface: 655.948	Positive charged surface: 386.882	Negative charged surface: 269.066	Volume: 361.25
Hydrophobic surface: 606.964	Hydrophilic surface: 48.984

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

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.