MMsINC Database Search


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MMsINC code: MMs00109264

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1CC(CC(Nc2ccncc2)=C1C(=O)CCC)(C)C

InChI:

InChI=1/C17H22N2O2/c1-4-5-14(20)16-13(10-17(2,3)11-15(16)21)19-12-6-8-18-9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6707 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.0361	SlogP: 3.5059	Reactive groups: 1

Topological Properties
Globularity: 0.128222	Sterimol/B1: 3.34234	Sterimol/B2: 3.90974	Sterimol/B3: 5.69015
Sterimol/B4: 6.45801	Sterimol/L: 13.0988

Surface and Volume Properties
Accessible surface: 526.152	Positive charged surface: 378.532	Negative charged surface: 147.62	Volume: 290.625
Hydrophobic surface: 396.461	Hydrophilic surface: 129.691

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.