MMsINC Database Search


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MMsINC code: MMs02871536

Type: Neutral
Formula: C₂₀H₂₀N₄O₆

SMILES:

O=C(N1CCN(CC1)C(=O)Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O
-])cc1

InChI:

InChI=1/C20H20N4O6/c25-19(13-15-1-5-17(6-2-15)23(27)28)21-9-11-22(12-10-21)20(26)14-16-3-7-18(8-4-16)24(29)30/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.009 kcal/mol

Physical Properties
Molecular Weight: 412.402 g/mol	logS: -5.11174	SlogP: 1.95894	Reactive groups: 0

Topological Properties
Globularity: 0.0364398	Sterimol/B1: 2.46652	Sterimol/B2: 2.68514	Sterimol/B3: 4.48719
Sterimol/B4: 4.98495	Sterimol/L: 23.0166

Surface and Volume Properties
Accessible surface: 667.846	Positive charged surface: 353.792	Negative charged surface: 314.054	Volume: 365.75
Hydrophobic surface: 452.457	Hydrophilic surface: 215.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.