MMsINC Database Search


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MMsINC code: MMs01642248

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1

InChI:

InChI=1/C20H21N3O5/c24-20(21-12-14-4-7-18-19(10-14)28-13-27-18)16-11-15(23(25)26)5-6-17(16)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9,12-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.139 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -4.7258	SlogP: 3.5102	Reactive groups: 0

Topological Properties
Globularity: 0.0717234	Sterimol/B1: 2.52696	Sterimol/B2: 3.81837	Sterimol/B3: 5.31794
Sterimol/B4: 8.38765	Sterimol/L: 17.4929

Surface and Volume Properties
Accessible surface: 639.648	Positive charged surface: 405.531	Negative charged surface: 234.117	Volume: 346.5
Hydrophobic surface: 461.872	Hydrophilic surface: 177.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.