MMsINC Database Search


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MMsINC code: MMs01117238

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

Oc1c(cccc1C)C(=O)NNC(=O)CC1CCCCC1

InChI:

InChI=1/C16H22N2O3/c1-11-6-5-9-13(15(11)20)16(21)18-17-14(19)10-12-7-3-2-4-8-12/h5-6,9,12,20H,2-4,7-8,10H2,1H3,(H,17,19)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4787 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -4.29721	SlogP: 2.43202	Reactive groups: 0

Topological Properties
Globularity: 0.0210622	Sterimol/B1: 2.88921	Sterimol/B2: 3.33322	Sterimol/B3: 3.39191
Sterimol/B4: 5.10916	Sterimol/L: 18.1485

Surface and Volume Properties
Accessible surface: 554.09	Positive charged surface: 381.862	Negative charged surface: 172.227	Volume: 287.125
Hydrophobic surface: 431.467	Hydrophilic surface: 122.623

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.