MMsINC Database Search


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MMsINC code: MMs00132876

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)C(Cc1ccncc1)C#N

InChI:

InChI=1/C17H17N3O/c1-2-13-3-5-16(6-4-13)20-17(21)15(12-18)11-14-7-9-19-10-8-14/h3-10,15H,2,11H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0674 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.28119	SlogP: 2.96492	Reactive groups: 0

Topological Properties
Globularity: 0.0451816	Sterimol/B1: 2.8297	Sterimol/B2: 3.63799	Sterimol/B3: 3.99426
Sterimol/B4: 4.52175	Sterimol/L: 17.9662

Surface and Volume Properties
Accessible surface: 550.347	Positive charged surface: 354.414	Negative charged surface: 195.933	Volume: 284.625
Hydrophobic surface: 420.187	Hydrophilic surface: 130.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.