MMsINC Database Search


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MMsINC code: MMs00682714

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C20H21N3O5/c1-14-16(3-2-4-17(14)23(25)26)20(24)22-9-7-21(8-10-22)12-15-5-6-18-19(11-15)28-13-27-18/h2-6,11H,7-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.696 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -4.14545	SlogP: 2.85632	Reactive groups: 0

Topological Properties
Globularity: 0.0864927	Sterimol/B1: 2.96251	Sterimol/B2: 4.05692	Sterimol/B3: 4.88429
Sterimol/B4: 5.90615	Sterimol/L: 17.9215

Surface and Volume Properties
Accessible surface: 620.578	Positive charged surface: 394.359	Negative charged surface: 226.219	Volume: 346.5
Hydrophobic surface: 459.542	Hydrophilic surface: 161.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00682715
CHEMBRIDGE-ZINC01183008