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MMsINC code: MMs00352551

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

OC(CNc1cc(N2CCCCC2)ccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C19H23N3O3/c23-19(15-7-3-1-4-8-15)14-20-17-13-16(9-10-18(17)22(24)25)21-11-5-2-6-12-21/h1,3-4,7-10,13,19-20,23H,2,5-6,11-12,14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.807 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.21849	SlogP: 3.8261	Reactive groups: 0

Topological Properties
Globularity: 0.0686162	Sterimol/B1: 2.46384	Sterimol/B2: 3.41767	Sterimol/B3: 4.0227
Sterimol/B4: 9.6951	Sterimol/L: 15.4233

Surface and Volume Properties
Accessible surface: 603.606	Positive charged surface: 362.8	Negative charged surface: 240.806	Volume: 327.25
Hydrophobic surface: 472.593	Hydrophilic surface: 131.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.