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MMsINC code: MMs00773432

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)CCCc1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-13-12-15(19(21)22)10-11-16(13)18-17(20)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8567 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.76418	SlogP: 3.86459	Reactive groups: 0

Topological Properties
Globularity: 0.0409589	Sterimol/B1: 1.969	Sterimol/B2: 3.73188	Sterimol/B3: 3.75032
Sterimol/B4: 7.47766	Sterimol/L: 18.2823

Surface and Volume Properties
Accessible surface: 562.423	Positive charged surface: 306.106	Negative charged surface: 256.317	Volume: 289.375
Hydrophobic surface: 450.652	Hydrophilic surface: 111.771

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.