MMsINC Database Search


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MMsINC code: MMs02708898

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O=C(NNC(=O)C(C)c1ccc([N+](=O)[O-])cc1)C1CCCCC1

InChI:

InChI=1/C16H21N3O4/c1-11(12-7-9-14(10-8-12)19(22)23)15(20)17-18-16(21)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,17,20)(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3873 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -4.72349	SlogP: 2.426	Reactive groups: 0

Topological Properties
Globularity: 0.0471699	Sterimol/B1: 2.11288	Sterimol/B2: 2.20653	Sterimol/B3: 4.83246
Sterimol/B4: 6.67329	Sterimol/L: 18.3293

Surface and Volume Properties
Accessible surface: 577.229	Positive charged surface: 341.407	Negative charged surface: 235.821	Volume: 297.75
Hydrophobic surface: 391.892	Hydrophilic surface: 185.337

Pharmacophoric Properties
Hydrogen bond donors: 2	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.