MMsINC Database Search


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MMsINC code: MMs00111031

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O1c2cc(ccc2OC1)CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C17H17N3O2/c1-2-20-14-6-4-3-5-13(14)19-17(20)18-10-12-7-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7068 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.147	SlogP: 3.9298	Reactive groups: 0

Topological Properties
Globularity: 0.0627013	Sterimol/B1: 2.52221	Sterimol/B2: 3.41004	Sterimol/B3: 4.05467
Sterimol/B4: 7.58639	Sterimol/L: 17.117

Surface and Volume Properties
Accessible surface: 547.71	Positive charged surface: 364.372	Negative charged surface: 183.338	Volume: 287.75
Hydrophobic surface: 428.651	Hydrophilic surface: 119.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.