MMsINC Database Search


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MMsINC code: MMs02183012

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

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

InChI:

InChI=1/C16H23N3O4/c1-10(2)16(5,15(21)17-11(3)4)18-14(20)12-6-8-13(9-7-12)19(22)23/h6-11H,1-5H3,(H,17,21)(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.366 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -4.20619	SlogP: 2.2639	Reactive groups: 0

Topological Properties
Globularity: 0.130854	Sterimol/B1: 2.40059	Sterimol/B2: 3.90235	Sterimol/B3: 4.2685
Sterimol/B4: 8.55019	Sterimol/L: 14.8334

Surface and Volume Properties
Accessible surface: 558.81	Positive charged surface: 306.346	Negative charged surface: 252.464	Volume: 309.75
Hydrophobic surface: 354.823	Hydrophilic surface: 203.987

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.