MMsINC Database Search


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MMsINC code: MMs01139714

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

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

InChI:

InChI=1/C20H20N4O4/c1-13(2)21-20(25)19-12-18(14-4-10-17(28-3)11-5-14)22-23(19)15-6-8-16(9-7-15)24(26)27/h4-13H,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.338 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -5.72805	SlogP: 3.5943	Reactive groups: 0

Topological Properties
Globularity: 0.0346255	Sterimol/B1: 2.1435	Sterimol/B2: 2.50465	Sterimol/B3: 4.11988
Sterimol/B4: 11.8402	Sterimol/L: 18.3827

Surface and Volume Properties
Accessible surface: 659.991	Positive charged surface: 370.903	Negative charged surface: 289.088	Volume: 354.625
Hydrophobic surface: 482.853	Hydrophilic surface: 177.138

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.