MMsINC Database Search


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MMsINC code: MMs03255433

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

Oc1cc(ccc1)C(=O)Cn1c2c(nc1NCCO)cccc2

InChI:

InChI=1/C17H17N3O3/c21-9-8-18-17-19-14-6-1-2-7-15(14)20(17)11-16(23)12-4-3-5-13(22)10-12/h1-7,10,21-22H,8-9,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7444 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.63155	SlogP: 2.2954	Reactive groups: 0

Topological Properties
Globularity: 0.107097	Sterimol/B1: 2.9535	Sterimol/B2: 3.46639	Sterimol/B3: 4.24251
Sterimol/B4: 10.1167	Sterimol/L: 14.5177

Surface and Volume Properties
Accessible surface: 572.229	Positive charged surface: 361.314	Negative charged surface: 210.915	Volume: 295.625
Hydrophobic surface: 408.027	Hydrophilic surface: 164.202

Pharmacophoric Properties
Hydrogen bond donors: 3	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.