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MMsINC code: MMs00558775

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(Nc1c2c(ccc1)c([N+](=O)[O-])ccc2)C1CCCCC1

InChI:

InChI=1/C17H18N2O3/c20-17(12-6-2-1-3-7-12)18-15-10-4-9-14-13(15)8-5-11-16(14)19(21)22/h4-5,8-12H,1-3,6-7H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.654 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -6.1096	SlogP: 4.2668	Reactive groups: 0

Topological Properties
Globularity: 0.0422189	Sterimol/B1: 2.55222	Sterimol/B2: 3.05795	Sterimol/B3: 3.7001
Sterimol/B4: 7.39557	Sterimol/L: 16.6129

Surface and Volume Properties
Accessible surface: 522.105	Positive charged surface: 293.663	Negative charged surface: 217.37	Volume: 281.625
Hydrophobic surface: 424.215	Hydrophilic surface: 97.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.