MMsINC Database Search


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MMsINC code: MMs00562604

Type: Neutral
Formula: C₂₁H₂₀N₄O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])c(NCc2ccccc2)c(C)c1NCc1ccccc1

InChI:

InChI=1/C21H20N4O4/c1-15-20(22-13-16-8-4-2-5-9-16)18(24(26)27)12-19(25(28)29)21(15)23-14-17-10-6-3-7-11-17/h2-12,22-23H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=224.936 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -6.25453	SlogP: 5.56842	Reactive groups: 0

Topological Properties
Globularity: 0.0191024	Sterimol/B1: 2.80577	Sterimol/B2: 2.82181	Sterimol/B3: 4.11225
Sterimol/B4: 7.37219	Sterimol/L: 18.3036

Surface and Volume Properties
Accessible surface: 620.638	Positive charged surface: 303.964	Negative charged surface: 316.674	Volume: 360.375
Hydrophobic surface: 462.448	Hydrophilic surface: 158.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.