MMsINC Database Search


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MMsINC code: MMs00294738

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O=C1N(C(CC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H19N3O5/c1-12(2)11-17(18(24)21-13-7-9-14(10-8-13)23(27)28)22-19(25)15-5-3-4-6-16(15)20(22)26/h3-10,12,17H,11H2,1-2H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0733 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -6.28081	SlogP: 3.2442	Reactive groups: 0

Topological Properties
Globularity: 0.0935844	Sterimol/B1: 2.14715	Sterimol/B2: 2.90186	Sterimol/B3: 5.34136
Sterimol/B4: 9.18456	Sterimol/L: 17.1253

Surface and Volume Properties
Accessible surface: 620.709	Positive charged surface: 311.134	Negative charged surface: 309.575	Volume: 345.375
Hydrophobic surface: 419.906	Hydrophilic surface: 200.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.