MMsINC Database Search


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MMsINC code: MMs00627312

Type: Neutral
Formula: C₁₆H₂₁N₃O₅

SMILES:

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

InChI:

InChI=1/C16H21N3O5/c1-3-24-16(21)18-10-8-17(9-11-18)15(20)12(2)13-4-6-14(7-5-13)19(22)23/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.514 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -3.09794	SlogP: 1.999	Reactive groups: 0

Topological Properties
Globularity: 0.0600789	Sterimol/B1: 2.09764	Sterimol/B2: 3.53121	Sterimol/B3: 4.06016
Sterimol/B4: 5.88014	Sterimol/L: 19.3848

Surface and Volume Properties
Accessible surface: 586.244	Positive charged surface: 374.583	Negative charged surface: 211.661	Volume: 308.5
Hydrophobic surface: 408.66	Hydrophilic surface: 177.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.