MMsINC Database Search


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MMsINC code: MMs01928820

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)CC(C)C)C)C

InChI:

InChI=1/C17H22N2O2/c1-11(2)7-16(20)19(4)10-14-9-13-6-5-12(3)8-15(13)18-17(14)21/h5-6,8-9,11H,7,10H2,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8568 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -4.00485	SlogP: 2.83502	Reactive groups: 0

Topological Properties
Globularity: 0.0895248	Sterimol/B1: 2.933	Sterimol/B2: 3.10666	Sterimol/B3: 4.63208
Sterimol/B4: 6.40796	Sterimol/L: 15.7938

Surface and Volume Properties
Accessible surface: 547.347	Positive charged surface: 381.211	Negative charged surface: 166.136	Volume: 294.625
Hydrophobic surface: 428.177	Hydrophilic surface: 119.17

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.