MMsINC Database Search


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MMsINC code: MMs00447368

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)N1CCCCC1)Cc1ccccc1)C

InChI:

InChI=1/C16H22N2O3/c1-21-15(19)14(12-13-8-4-2-5-9-13)17-16(20)18-10-6-3-7-11-18/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9125 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.49003	SlogP: 1.96617	Reactive groups: 0

Topological Properties
Globularity: 0.138533	Sterimol/B1: 2.09767	Sterimol/B2: 3.61014	Sterimol/B3: 4.06614
Sterimol/B4: 10.8026	Sterimol/L: 13.3487

Surface and Volume Properties
Accessible surface: 550.637	Positive charged surface: 394.094	Negative charged surface: 156.543	Volume: 290.75
Hydrophobic surface: 494.902	Hydrophilic surface: 55.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.