MMsINC Database Search


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MMsINC code: MMs00608942

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(N1CCc2c(cccc2)C1C#N)C1CCCCC1

InChI:

InChI=1/C17H20N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h4-6,9,14,16H,1-3,7-8,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4787 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.84078	SlogP: 3.31175	Reactive groups: 0

Topological Properties
Globularity: 0.114635	Sterimol/B1: 3.07732	Sterimol/B2: 3.37635	Sterimol/B3: 4.55268
Sterimol/B4: 6.013	Sterimol/L: 14.7527

Surface and Volume Properties
Accessible surface: 500.215	Positive charged surface: 316.505	Negative charged surface: 183.71	Volume: 275.25
Hydrophobic surface: 412.885	Hydrophilic surface: 87.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.