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MMsINC code: MMs00557483

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O=C(Nc1c2c(ccc1)c([N+](=O)[O-])ccc2)CCC1CCCC1

InChI:

InChI=1/C18H20N2O3/c21-18(12-11-13-5-1-2-6-13)19-16-9-3-8-15-14(16)7-4-10-17(15)20(22)23/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2072 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -6.93827	SlogP: 4.6569	Reactive groups: 0

Topological Properties
Globularity: 0.0278792	Sterimol/B1: 2.56024	Sterimol/B2: 3.07926	Sterimol/B3: 3.83436
Sterimol/B4: 7.35236	Sterimol/L: 18.4878

Surface and Volume Properties
Accessible surface: 564.811	Positive charged surface: 332.399	Negative charged surface: 221.34	Volume: 297.875
Hydrophobic surface: 456.684	Hydrophilic surface: 108.127

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.