MMsINC Database Search


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MMsINC code: MMs00978185

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1c2c(CN(C2=O)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C24H22N2O4/c1-29-19-10-6-16(7-11-19)14-25-23(27)21-5-3-4-17-15-26(24(28)22(17)21)18-8-12-20(30-2)13-9-18/h3-13H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.827 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -5.38607	SlogP: 4.327	Reactive groups: 0

Topological Properties
Globularity: 0.021312	Sterimol/B1: 2.47359	Sterimol/B2: 4.42214	Sterimol/B3: 4.83221
Sterimol/B4: 6.37021	Sterimol/L: 23.4753

Surface and Volume Properties
Accessible surface: 695.791	Positive charged surface: 472.011	Negative charged surface: 223.781	Volume: 384.625
Hydrophobic surface: 610.225	Hydrophilic surface: 85.566

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