MMsINC Database Search


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MMsINC code: MMs02158237

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1cc(cnc1-c1ccc(cc1)C#N)CCCCC

InChI:

InChI=1/C16H17N3/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,11-12H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9857 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -5.54568	SlogP: 3.74795	Reactive groups: 0

Topological Properties
Globularity: 0.0362855	Sterimol/B1: 2.41742	Sterimol/B2: 3.62878	Sterimol/B3: 3.63156
Sterimol/B4: 4.05915	Sterimol/L: 19.3547

Surface and Volume Properties
Accessible surface: 530.923	Positive charged surface: 354.841	Negative charged surface: 170.904	Volume: 265.125
Hydrophobic surface: 407.566	Hydrophilic surface: 123.357

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.