MMsINC Database Search


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MMsINC code: MMs01162423

Type: Neutral
Formula: C₂₃H₂₄N₄O₄

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccc([N+](=O)[O-])
cc1

InChI:

InChI=1/C23H24N4O4/c1-31-20-13-7-16(8-14-20)21-15-22(23(28)24-17-5-3-2-4-6-17)26(25-21)18-9-11-19(12-10-18)27(29)30/h7-15,17H,2-6H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.046 kcal/mol

Physical Properties
Molecular Weight: 420.469 g/mol	logS: -6.54477	SlogP: 4.5186	Reactive groups: 0

Topological Properties
Globularity: 0.0458409	Sterimol/B1: 3.47292	Sterimol/B2: 3.58286	Sterimol/B3: 3.7832
Sterimol/B4: 11.5512	Sterimol/L: 18.131

Surface and Volume Properties
Accessible surface: 719.443	Positive charged surface: 435.067	Negative charged surface: 284.376	Volume: 391.125
Hydrophobic surface: 586.579	Hydrophilic surface: 132.864

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.