MMsINC Database Search


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MMsINC code: MMs00188027

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NC(CC)C)c1ccccc1-c1ccccc1C(=O)NC(CC)C

InChI:

InChI=1/C22H28N2O2/c1-5-15(3)23-21(25)19-13-9-7-11-17(19)18-12-8-10-14-20(18)22(26)24-16(4)6-2/h7-16H,5-6H2,1-4H3,(H,23,25)(H,24,26)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0386 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.8159	SlogP: 4.4102	Reactive groups: 0

Topological Properties
Globularity: 0.337923	Sterimol/B1: 3.84685	Sterimol/B2: 4.58909	Sterimol/B3: 6.32226
Sterimol/B4: 6.99241	Sterimol/L: 15.1128

Surface and Volume Properties
Accessible surface: 610.629	Positive charged surface: 408.224	Negative charged surface: 200.993	Volume: 366
Hydrophobic surface: 526.029	Hydrophilic surface: 84.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.