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MMsINC code: MMs03639497

Type: Ionized
Formula: C₂₁H₂₈N₃O₄+

SMILES:

O(CC(O)CN1CC[NH+](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/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.132 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -3.77255	SlogP: 0.77767	Reactive groups: 0

Topological Properties
Globularity: 0.0221442	Sterimol/B1: 3.33559	Sterimol/B2: 3.33883	Sterimol/B3: 3.6637
Sterimol/B4: 5.09635	Sterimol/L: 24.3635

Surface and Volume Properties
Accessible surface: 703.569	Positive charged surface: 447.632	Negative charged surface: 255.937	Volume: 382.875
Hydrophobic surface: 557.587	Hydrophilic surface: 145.982

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

MMs03639496
PUBCHEM-ZINC06252115