MMsINC Database Search


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MMsINC code: MMs00813239

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(N\C(=C/C=C/c1ccccc1)\C(=O)NC(C)C)c1ccccc1

InChI:

InChI=1/C21H22N2O2/c1-16(2)22-21(25)19(15-9-12-17-10-5-3-6-11-17)23-20(24)18-13-7-4-8-14-18/h3-16H,1-2H3,(H,22,25)(H,23,24)/b12-9+,19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5366 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.51654	SlogP: 3.5383	Reactive groups: 0

Topological Properties
Globularity: 0.0213197	Sterimol/B1: 2.41648	Sterimol/B2: 2.4872	Sterimol/B3: 4.61309
Sterimol/B4: 9.05609	Sterimol/L: 18.7785

Surface and Volume Properties
Accessible surface: 616.034	Positive charged surface: 345.743	Negative charged surface: 270.291	Volume: 344.375
Hydrophobic surface: 522.828	Hydrophilic surface: 93.206

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.