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MMsINC code: MMs00776482

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(\N=C(/N)\c1cc([N+](=O)[O-])ccc1)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H19N3O4/c1-18(2,3)14-9-7-12(8-10-14)17(22)25-20-16(19)13-5-4-6-15(11-13)21(23)24/h4-11H,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.739 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -6.73804	SlogP: 3.3696	Reactive groups: 0

Topological Properties
Globularity: 0.017072	Sterimol/B1: 2.375	Sterimol/B2: 4.07082	Sterimol/B3: 4.76066
Sterimol/B4: 4.87423	Sterimol/L: 19.6652

Surface and Volume Properties
Accessible surface: 600.107	Positive charged surface: 307.998	Negative charged surface: 292.109	Volume: 320.375
Hydrophobic surface: 365.096	Hydrophilic surface: 235.011

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.