MMsINC Database Search


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MMsINC code: MMs01121004

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(\N=C\1/c2c([nH]c(C)c2CC)CCC/1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H19N3O4/c1-3-14-11(2)19-15-5-4-6-16(17(14)15)20-25-18(22)12-7-9-13(10-8-12)21(23)24/h7-10,19H,3-6H2,1-2H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.043 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.62403	SlogP: 3.69106	Reactive groups: 0

Topological Properties
Globularity: 0.0270975	Sterimol/B1: 2.08607	Sterimol/B2: 2.48702	Sterimol/B3: 4.10165
Sterimol/B4: 8.37148	Sterimol/L: 18.1813

Surface and Volume Properties
Accessible surface: 586.256	Positive charged surface: 344.973	Negative charged surface: 241.283	Volume: 318.625
Hydrophobic surface: 408.74	Hydrophilic surface: 177.516

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.