MMsINC Database Search


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MMsINC code: MMs01659018

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(CC(=O)N(Cc1ccccc1)C(C)(C)C)c1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C18H21N3O4/c1-18(2,3)20(12-14-8-5-4-6-9-14)16(22)13-25-15-10-7-11-19-17(15)21(23)24/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.333 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.09472	SlogP: 3.4623	Reactive groups: 0

Topological Properties
Globularity: 0.100504	Sterimol/B1: 2.54189	Sterimol/B2: 3.53028	Sterimol/B3: 3.83103
Sterimol/B4: 8.15756	Sterimol/L: 15.4084

Surface and Volume Properties
Accessible surface: 564.926	Positive charged surface: 314.707	Negative charged surface: 250.218	Volume: 320
Hydrophobic surface: 393.567	Hydrophilic surface: 171.359

Pharmacophoric Properties
Hydrogen bond donors: 0	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.