MMsINC Database Search


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MMsINC code: MMs01141075

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCCCC)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C22H24N4O4/c1-3-4-5-12-23-22(27)21-15-20(16-8-6-11-19(13-16)30-2)24-25(21)17-9-7-10-18(14-17)26(28)29/h6-11,13-15H,3-5,12H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5082 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -6.63305	SlogP: 4.3761	Reactive groups: 0

Topological Properties
Globularity: 0.0244009	Sterimol/B1: 3.38205	Sterimol/B2: 3.7034	Sterimol/B3: 4.34551
Sterimol/B4: 10.9316	Sterimol/L: 20.4999

Surface and Volume Properties
Accessible surface: 730.516	Positive charged surface: 444.032	Negative charged surface: 286.484	Volume: 391.125
Hydrophobic surface: 563.937	Hydrophilic surface: 166.579

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.