MMsINC Database Search


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MMsINC code: MMs01958706

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)Nc2cccnc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.482 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.37939	SlogP: 4.55604	Reactive groups: 0

Topological Properties
Globularity: 0.0327895	Sterimol/B1: 1.969	Sterimol/B2: 3.23399	Sterimol/B3: 3.76725
Sterimol/B4: 8.12827	Sterimol/L: 20.4251

Surface and Volume Properties
Accessible surface: 651.239	Positive charged surface: 408.995	Negative charged surface: 236.438	Volume: 353.875
Hydrophobic surface: 538.852	Hydrophilic surface: 112.387

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.