MMsINC Database Search


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MMsINC code: MMs00180355

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1cc(O)ccc1

InChI:

InChI=1/C18H17N3O3/c1-21-15(13-5-6-16-17(8-13)24-11-23-16)10-20-18(21)19-9-12-3-2-4-14(22)7-12/h2-8,10,22H,9,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4495 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.03754	SlogP: 3.7591	Reactive groups: 0

Topological Properties
Globularity: 0.0429325	Sterimol/B1: 2.5826	Sterimol/B2: 3.61166	Sterimol/B3: 4.24537
Sterimol/B4: 5.87597	Sterimol/L: 18.0822

Surface and Volume Properties
Accessible surface: 574.554	Positive charged surface: 395.954	Negative charged surface: 178.6	Volume: 303.875
Hydrophobic surface: 426.28	Hydrophilic surface: 148.274

Pharmacophoric Properties
Hydrogen bond donors: 2	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.