MMsINC Database Search


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MMsINC code: MMs03154233

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H24N4O4/c1-3-29-19-10-6-17(7-11-19)20-15-23-21(24(20)12-13-28-2)22-14-16-4-8-18(9-5-16)25(26)27/h4-11,15H,3,12-14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7903 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -5.75485	SlogP: 4.6483	Reactive groups: 0

Topological Properties
Globularity: 0.0323312	Sterimol/B1: 3.24675	Sterimol/B2: 4.037	Sterimol/B3: 4.53943
Sterimol/B4: 6.71146	Sterimol/L: 22.0448

Surface and Volume Properties
Accessible surface: 713.946	Positive charged surface: 461.515	Negative charged surface: 252.431	Volume: 379.25
Hydrophobic surface: 554.077	Hydrophilic surface: 159.869

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.