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MMsINC code: MMs02811311

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC(O)CN1CCC(CC1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H26N2O4/c24-20(16-27-21-8-6-19(7-9-21)23(25)26)15-22-12-10-18(11-13-22)14-17-4-2-1-3-5-17/h1-9,18,20,24H,10-16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.157 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.69237	SlogP: 3.28917	Reactive groups: 0

Topological Properties
Globularity: 0.0345919	Sterimol/B1: 2.262	Sterimol/B2: 3.45678	Sterimol/B3: 3.86484
Sterimol/B4: 5.45557	Sterimol/L: 22.3836

Surface and Volume Properties
Accessible surface: 663.59	Positive charged surface: 405.253	Negative charged surface: 258.336	Volume: 360.25
Hydrophobic surface: 532.288	Hydrophilic surface: 131.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02811312
PUBCHEM-ZINC01473243