MMsINC Database Search


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MMsINC code: MMs01918307

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CC)CCC)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0672 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.50339	SlogP: 2.97912	Reactive groups: 0

Topological Properties
Globularity: 0.0681802	Sterimol/B1: 2.68275	Sterimol/B2: 2.71862	Sterimol/B3: 4.28753
Sterimol/B4: 7.39638	Sterimol/L: 15.6049

Surface and Volume Properties
Accessible surface: 542.095	Positive charged surface: 364.983	Negative charged surface: 177.112	Volume: 293.75
Hydrophobic surface: 415.612	Hydrophilic surface: 126.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.