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MMsINC code: MMs02377060

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(=O)NCCN1CCCC1

InChI:

InChI=1/C21H25N3O4/c1-16-9-10-18(21(25)22-11-14-23-12-5-6-13-23)19(24(26)27)20(16)28-15-17-7-3-2-4-8-17/h2-4,7-10H,5-6,11-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9169 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.75026	SlogP: 3.57422	Reactive groups: 0

Topological Properties
Globularity: 0.0179101	Sterimol/B1: 2.42119	Sterimol/B2: 2.66447	Sterimol/B3: 3.84696
Sterimol/B4: 8.24691	Sterimol/L: 21.2407

Surface and Volume Properties
Accessible surface: 674.805	Positive charged surface: 424.478	Negative charged surface: 250.327	Volume: 368.875
Hydrophobic surface: 569.177	Hydrophilic surface: 105.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02377061
NCID-ZINC01873305