MMsINC Database Search


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MMsINC code: MMs00666228

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc2c(cc1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C23H22N2O2/c1-2-16-7-11-21(12-8-16)25-15-19(14-22(25)26)23(27)24-20-10-9-17-5-3-4-6-18(17)13-20/h3-13,19H,2,14-15H2,1H3,(H,24,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5558 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.13167	SlogP: 4.39377	Reactive groups: 0

Topological Properties
Globularity: 0.0186543	Sterimol/B1: 2.80836	Sterimol/B2: 3.56154	Sterimol/B3: 4.05615
Sterimol/B4: 5.79104	Sterimol/L: 21.0699

Surface and Volume Properties
Accessible surface: 646.004	Positive charged surface: 387.17	Negative charged surface: 248.757	Volume: 356.375
Hydrophobic surface: 550.528	Hydrophilic surface: 95.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.