MMsINC Database Search


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MMsINC code: MMs00608943

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9889 kcal/mol

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

Topological Properties
Globularity: 0.0976032	Sterimol/B1: 3.02757	Sterimol/B2: 3.29862	Sterimol/B3: 4.17659
Sterimol/B4: 6.30713	Sterimol/L: 14.7593

Surface and Volume Properties
Accessible surface: 493.623	Positive charged surface: 328.069	Negative charged surface: 165.555	Volume: 274.75
Hydrophobic surface: 422.505	Hydrophilic surface: 71.118

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.