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MMsINC code: MMs00069268

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(CC)c1cc2c(NC(C)=C(CN3CCCC3)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2844 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.05127	SlogP: 3.0633	Reactive groups: 1

Topological Properties
Globularity: 0.0405492	Sterimol/B1: 3.16885	Sterimol/B2: 3.36771	Sterimol/B3: 3.42843
Sterimol/B4: 7.19321	Sterimol/L: 16.9092

Surface and Volume Properties
Accessible surface: 545.491	Positive charged surface: 395.815	Negative charged surface: 149.676	Volume: 290.625
Hydrophobic surface: 470.4	Hydrophilic surface: 75.091

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

MMs00069269
ASINEX-ZINC00071764