MMsINC Database Search


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MMsINC code: MMs02143399

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CC)C(=O)N1CCC(NC(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C16H22N2O3/c1-3-21-16(20)18-10-8-14(9-11-18)17-15(19)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4871 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.02792	SlogP: 2.34572	Reactive groups: 0

Topological Properties
Globularity: 0.062041	Sterimol/B1: 2.25167	Sterimol/B2: 3.43148	Sterimol/B3: 4.32153
Sterimol/B4: 6.30106	Sterimol/L: 18.8334

Surface and Volume Properties
Accessible surface: 562.646	Positive charged surface: 396.224	Negative charged surface: 166.421	Volume: 291
Hydrophobic surface: 470.811	Hydrophilic surface: 91.835

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.