MMsINC Database Search


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MMsINC code: MMs00665971

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C19H21N3O4/c1-26-18-10-9-14(13-17(18)22(24)25)19(23)20-15-7-3-4-8-16(15)21-11-5-2-6-12-21/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.338 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -4.87704	SlogP: 3.846	Reactive groups: 0

Topological Properties
Globularity: 0.0656483	Sterimol/B1: 2.97245	Sterimol/B2: 3.33112	Sterimol/B3: 4.5369
Sterimol/B4: 8.58913	Sterimol/L: 15.0057

Surface and Volume Properties
Accessible surface: 603.016	Positive charged surface: 384.633	Negative charged surface: 218.383	Volume: 330
Hydrophobic surface: 482.451	Hydrophilic surface: 120.565

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