MMsINC Database Search


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MMsINC code: MMs03015995

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(Nc1ccc(OC)cc1)C

InChI:

InChI=1/C17H19N3O5/c1-11(18-12-4-7-14(24-2)8-5-12)17(21)19-15-10-13(20(22)23)6-9-16(15)25-3/h4-11,18H,1-3H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.152 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -4.39597	SlogP: 3.0511	Reactive groups: 0

Topological Properties
Globularity: 0.0450111	Sterimol/B1: 1.969	Sterimol/B2: 5.13886	Sterimol/B3: 5.68145
Sterimol/B4: 5.84038	Sterimol/L: 18.0311

Surface and Volume Properties
Accessible surface: 604.746	Positive charged surface: 376.012	Negative charged surface: 228.734	Volume: 318.25
Hydrophobic surface: 443.162	Hydrophilic surface: 161.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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.