MMsINC Database Search


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MMsINC code: MMs01438999

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

O=C1N(C=Nc2c1ccc([N+](=O)[O-])c2)CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C18H20N4O4/c23-17(19-9-8-13-4-2-1-3-5-13)11-21-12-20-16-10-14(22(25)26)6-7-15(16)18(21)24/h4,6-7,10,12H,1-3,5,8-9,11H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2317 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -4.91189	SlogP: 2.7171	Reactive groups: 0

Topological Properties
Globularity: 0.0598515	Sterimol/B1: 2.72797	Sterimol/B2: 3.10304	Sterimol/B3: 4.77719
Sterimol/B4: 5.82293	Sterimol/L: 19.8236

Surface and Volume Properties
Accessible surface: 615.817	Positive charged surface: 383.709	Negative charged surface: 232.108	Volume: 327.125
Hydrophobic surface: 409.088	Hydrophilic surface: 206.729

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.