MMsINC Database Search


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MMsINC code: MMs00978096

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(ccc(NC(=O)c3c4c(CN(CCC)C4=O)ccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C22H20N2O4/c1-3-9-24-12-14-5-4-6-17(20(14)22(24)27)21(26)23-15-7-8-16-13(2)10-19(25)28-18(16)11-15/h4-8,10-11H,3,9,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.242 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.76291	SlogP: 3.8934	Reactive groups: 0

Topological Properties
Globularity: 0.0375446	Sterimol/B1: 2.23078	Sterimol/B2: 2.49412	Sterimol/B3: 4.73647
Sterimol/B4: 10.0228	Sterimol/L: 17.6537

Surface and Volume Properties
Accessible surface: 639.716	Positive charged surface: 397.83	Negative charged surface: 241.886	Volume: 353.125
Hydrophobic surface: 489.207	Hydrophilic surface: 150.509

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.