MMsINC Database Search


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MMsINC code: MMs01563228

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)NCCC(C)C

InChI:

InChI=1/C16H23N3O4/c1-12(2)5-6-17-16(20)13-3-4-14(15(11-13)19(21)22)18-7-9-23-10-8-18/h3-4,11-12H,5-10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.327 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -4.09955	SlogP: 2.2073	Reactive groups: 0

Topological Properties
Globularity: 0.0420819	Sterimol/B1: 2.72747	Sterimol/B2: 4.16319	Sterimol/B3: 4.51153
Sterimol/B4: 5.21226	Sterimol/L: 17.5029

Surface and Volume Properties
Accessible surface: 579.288	Positive charged surface: 392.746	Negative charged surface: 186.542	Volume: 306.375
Hydrophobic surface: 404.165	Hydrophilic surface: 175.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.