MMsINC Database Search


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MMsINC code: MMs00070331

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CCN2C(=O)CCC2=O)cc1

InChI:

InChI=1/C21H20N2O3/c24-20-8-9-21(25)23(20)11-10-16-13-22-19-7-6-17(12-18(16)19)26-14-15-4-2-1-3-5-15/h1-7,12-13,22H,8-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0434 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -3.89466	SlogP: 3.70477	Reactive groups: 0

Topological Properties
Globularity: 0.0429901	Sterimol/B1: 2.90569	Sterimol/B2: 3.56981	Sterimol/B3: 3.71232
Sterimol/B4: 8.95228	Sterimol/L: 16.8825

Surface and Volume Properties
Accessible surface: 628.235	Positive charged surface: 369.945	Negative charged surface: 254.011	Volume: 338.125
Hydrophobic surface: 495.702	Hydrophilic surface: 132.533

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.