MMsINC Database Search


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MMsINC code: MMs00159428

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.846 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -4.74931	SlogP: 2.26662	Reactive groups: 0

Topological Properties
Globularity: 0.0283929	Sterimol/B1: 3.00996	Sterimol/B2: 3.37551	Sterimol/B3: 5.55282
Sterimol/B4: 6.07305	Sterimol/L: 19.4394

Surface and Volume Properties
Accessible surface: 652.236	Positive charged surface: 368.295	Negative charged surface: 283.941	Volume: 351.375
Hydrophobic surface: 496.982	Hydrophilic surface: 155.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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.