MMsINC Database Search


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MMsINC code: MMs01970659

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O1c2c(C(C)=C(C)C1=O)c(OCC(=O)Nc1ncccn1)cc(c2)C

InChI:

InChI=1/C18H17N3O4/c1-10-7-13(16-11(2)12(3)17(23)25-14(16)8-10)24-9-15(22)21-18-19-5-4-6-20-18/h4-8H,9H2,1-3H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3806 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -5.14368	SlogP: 2.51492	Reactive groups: 0

Topological Properties
Globularity: 0.00965457	Sterimol/B1: 1.969	Sterimol/B2: 2.41877	Sterimol/B3: 2.51329
Sterimol/B4: 9.94351	Sterimol/L: 16.8334

Surface and Volume Properties
Accessible surface: 582.297	Positive charged surface: 395.222	Negative charged surface: 187.076	Volume: 312.25
Hydrophobic surface: 446.581	Hydrophilic surface: 135.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.