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MMsINC code: MMs00719154

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(NCCCc1ccccc1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H18N2O3/c20-17(13-15-10-4-5-11-16(15)19(21)22)18-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7889 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.41385	SlogP: 2.88624	Reactive groups: 0

Topological Properties
Globularity: 0.034841	Sterimol/B1: 2.74861	Sterimol/B2: 3.90288	Sterimol/B3: 3.90433
Sterimol/B4: 5.03417	Sterimol/L: 18.5491

Surface and Volume Properties
Accessible surface: 567.72	Positive charged surface: 316.411	Negative charged surface: 251.309	Volume: 289.125
Hydrophobic surface: 465.381	Hydrophilic surface: 102.339

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.