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MMsINC code: MMs02811312

Type: Ionized
Formula: C₂₁H₂₇N₂O₄+

SMILES:

O(CC(O)C[NH+]1CCC(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/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.093 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -4.66798	SlogP: 1.87207	Reactive groups: 0

Topological Properties
Globularity: 0.038163	Sterimol/B1: 2.39005	Sterimol/B2: 3.5887	Sterimol/B3: 4.05739
Sterimol/B4: 5.45288	Sterimol/L: 22.6376

Surface and Volume Properties
Accessible surface: 670.664	Positive charged surface: 424.406	Negative charged surface: 246.257	Volume: 370.25
Hydrophobic surface: 538.618	Hydrophilic surface: 132.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02811311
PUBCHEM-ZINC01473243