MMsINC Database Search


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MMsINC code: MMs00579793

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCN1C=C(C)C(=O)NC1=O)c1ccc(cc1Cc1ccccc1)C

InChI:

InChI=1/C21H22N2O3/c1-15-8-9-19(18(12-15)13-17-6-4-3-5-7-17)26-11-10-23-14-16(2)20(24)22-21(23)25/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0722 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.44558	SlogP: 3.42019	Reactive groups: 0

Topological Properties
Globularity: 0.149871	Sterimol/B1: 2.19159	Sterimol/B2: 3.81444	Sterimol/B3: 4.75426
Sterimol/B4: 9.7361	Sterimol/L: 15.1884

Surface and Volume Properties
Accessible surface: 609.76	Positive charged surface: 379.962	Negative charged surface: 229.798	Volume: 344.75
Hydrophobic surface: 519.124	Hydrophilic surface: 90.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.