MMsINC Database Search


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MMsINC code: MMs00655089

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O=C(NC(C)C)c1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H19N3O4/c1-12(2)19-18(23)15-5-3-4-6-16(15)20-17(22)11-13-7-9-14(10-8-13)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5665 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -5.00712	SlogP: 2.91417	Reactive groups: 0

Topological Properties
Globularity: 0.0606671	Sterimol/B1: 2.505	Sterimol/B2: 2.55274	Sterimol/B3: 4.84822
Sterimol/B4: 7.80607	Sterimol/L: 18.1537

Surface and Volume Properties
Accessible surface: 616.381	Positive charged surface: 341.236	Negative charged surface: 275.145	Volume: 321.125
Hydrophobic surface: 436.648	Hydrophilic surface: 179.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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.