MMsINC Database Search


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MMsINC code: MMs00586198

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O1CCN(CC1)c1nc(cc(Oc2ccc(cc2)C(OC)=O)n1)C

InChI:

InChI=1/C17H19N3O4/c1-12-11-15(19-17(18-12)20-7-9-23-10-8-20)24-14-5-3-13(4-6-14)16(21)22-2/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.733 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.89746	SlogP: 2.20052	Reactive groups: 0

Topological Properties
Globularity: 0.0662107	Sterimol/B1: 2.68772	Sterimol/B2: 2.74368	Sterimol/B3: 4.19284
Sterimol/B4: 8.29293	Sterimol/L: 16.004

Surface and Volume Properties
Accessible surface: 584.146	Positive charged surface: 438.594	Negative charged surface: 145.552	Volume: 311
Hydrophobic surface: 502.856	Hydrophilic surface: 81.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.