MMsINC Database Search


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MMsINC code: MMs01106638

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)CC)cc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H22N4O4/c1-2-19(25)23-13-11-22(12-14-23)16-9-7-15(8-10-16)21-20(26)17-5-3-4-6-18(17)24(27)28/h3-10H,2,11-14H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.535 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -4.49706	SlogP: 2.9057	Reactive groups: 0

Topological Properties
Globularity: 0.0406027	Sterimol/B1: 2.53725	Sterimol/B2: 3.22005	Sterimol/B3: 4.91752
Sterimol/B4: 5.43174	Sterimol/L: 21.0276

Surface and Volume Properties
Accessible surface: 641.37	Positive charged surface: 390.705	Negative charged surface: 250.665	Volume: 354.125
Hydrophobic surface: 479.626	Hydrophilic surface: 161.744

Pharmacophoric Properties
Hydrogen bond donors: 1	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.