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MMsINC code: MMs03639496

Type: Neutral
Formula: C₂₁H₂₇N₃O₄

SMILES:

O(CC(O)CN1CCN(CC1)CCc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H27N3O4/c25-20(17-28-21-8-6-19(7-9-21)24(26)27)16-23-14-12-22(13-15-23)11-10-18-4-2-1-3-5-18/h1-9,20,25H,10-17H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.176 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -3.79694	SlogP: 2.19477	Reactive groups: 0

Topological Properties
Globularity: 0.022856	Sterimol/B1: 3.20364	Sterimol/B2: 3.32554	Sterimol/B3: 3.76944
Sterimol/B4: 5.56792	Sterimol/L: 23.9306

Surface and Volume Properties
Accessible surface: 697.455	Positive charged surface: 435.828	Negative charged surface: 261.627	Volume: 376.5
Hydrophobic surface: 565.673	Hydrophilic surface: 131.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03639497
PUBCHEM-ZINC06252115