MMsINC Database Search


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MMsINC code: MMs03941867

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)c1cc(NC(=O)CCc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4363 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.74217	SlogP: 4.81859	Reactive groups: 0

Topological Properties
Globularity: 0.0331631	Sterimol/B1: 2.41254	Sterimol/B2: 3.51934	Sterimol/B3: 4.63705
Sterimol/B4: 7.53878	Sterimol/L: 21.5781

Surface and Volume Properties
Accessible surface: 670.733	Positive charged surface: 392.772	Negative charged surface: 277.96	Volume: 363.75
Hydrophobic surface: 591.195	Hydrophilic surface: 79.538

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.