MMsINC Database Search


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MMsINC code: MMs03800420

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

Oc1cc(ccc1)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H17N3O/c1-20-16(14-7-3-2-4-8-14)12-19-17(20)18-11-13-6-5-9-15(21)10-13/h2-10,12,21H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1555 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.08244	SlogP: 4.0304	Reactive groups: 0

Topological Properties
Globularity: 0.0512164	Sterimol/B1: 2.44503	Sterimol/B2: 3.72603	Sterimol/B3: 4.1449
Sterimol/B4: 5.83307	Sterimol/L: 17.3899

Surface and Volume Properties
Accessible surface: 538.197	Positive charged surface: 351.101	Negative charged surface: 187.097	Volume: 282
Hydrophobic surface: 446.886	Hydrophilic surface: 91.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.