MMsINC Database Search


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MMsINC code: MMs00152615

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O=C1N(C(C(C)C)C(=O)Nc2ccc(cc2)C(=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O4/c1-12(2)18(19(25)22-15-10-8-14(9-11-15)13(3)24)23-20(26)16-6-4-5-7-17(16)21(23)27/h4-12,18H,1-3H3,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0024 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.97418	SlogP: 3.1485	Reactive groups: 0

Topological Properties
Globularity: 0.0903828	Sterimol/B1: 2.23201	Sterimol/B2: 2.87978	Sterimol/B3: 4.89615
Sterimol/B4: 8.7491	Sterimol/L: 17.0588

Surface and Volume Properties
Accessible surface: 610.168	Positive charged surface: 333.171	Negative charged surface: 276.997	Volume: 345.25
Hydrophobic surface: 455.961	Hydrophilic surface: 154.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.