MMsINC Database Search


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MMsINC code: MMs00797463

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(CCn1nnc2c1cccc2)c1ccccc1CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7373 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.05355	SlogP: 3.50517	Reactive groups: 0

Topological Properties
Globularity: 0.0963388	Sterimol/B1: 2.26335	Sterimol/B2: 3.55647	Sterimol/B3: 4.80491
Sterimol/B4: 8.08972	Sterimol/L: 15.1844

Surface and Volume Properties
Accessible surface: 547.801	Positive charged surface: 307.033	Negative charged surface: 240.768	Volume: 284.375
Hydrophobic surface: 438.863	Hydrophilic surface: 108.938

Pharmacophoric Properties
Hydrogen bond donors: 0	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.