MMsINC Database Search


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MMsINC code: MMs00174254

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(C(Nc1ccc(cc1C)C)NC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-16-13-14-20(17(2)15-16)24-22(21(26)18-9-5-3-6-10-18)25-23(27)19-11-7-4-8-12-19/h3-15,22,24H,1-2H3,(H,25,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.236 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.73618	SlogP: 4.35434	Reactive groups: 0

Topological Properties
Globularity: 0.172528	Sterimol/B1: 2.69669	Sterimol/B2: 6.06434	Sterimol/B3: 6.15988
Sterimol/B4: 6.81621	Sterimol/L: 15.3906

Surface and Volume Properties
Accessible surface: 645.237	Positive charged surface: 355.385	Negative charged surface: 289.852	Volume: 361.25
Hydrophobic surface: 586.888	Hydrophilic surface: 58.349

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.