MMsINC Database Search


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MMsINC code: MMs01154114

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccc([N+](=O)[O-]
)cc1

InChI:

InChI=1/C22H24N4O4/c1-14(2)15(3)23-22(27)21-13-20(16-5-11-19(30-4)12-6-16)24-25(21)17-7-9-18(10-8-17)26(28)29/h5-15H,1-4H3,(H,23,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.145 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -6.13159	SlogP: 4.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0535567	Sterimol/B1: 2.17305	Sterimol/B2: 3.12244	Sterimol/B3: 5.41767
Sterimol/B4: 12.2992	Sterimol/L: 17.0391

Surface and Volume Properties
Accessible surface: 697.78	Positive charged surface: 397.57	Negative charged surface: 300.209	Volume: 387.25
Hydrophobic surface: 506.552	Hydrophilic surface: 191.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.