MMsINC Database Search


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MMsINC code: MMs00289633

Type: Neutral
Formula: C₁₈H₁₉N₃O₇

SMILES:

O(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(cc1)CCC(=O)NCCO
C

InChI:

InChI=1/C18H19N3O7/c1-27-9-8-19-18(22)7-4-13-2-5-16(6-3-13)28-17-11-14(20(23)24)10-15(12-17)21(25)26/h2-3,5-6,10-12H,4,7-9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1245 kcal/mol

Physical Properties
Molecular Weight: 389.364 g/mol	logS: -4.98021	SlogP: 2.99047	Reactive groups: 0

Topological Properties
Globularity: 0.0526364	Sterimol/B1: 3.77962	Sterimol/B2: 4.01976	Sterimol/B3: 4.80427
Sterimol/B4: 6.1934	Sterimol/L: 20.4425

Surface and Volume Properties
Accessible surface: 668.14	Positive charged surface: 378.216	Negative charged surface: 289.924	Volume: 342.875
Hydrophobic surface: 451.357	Hydrophilic surface: 216.783

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.