MMsINC Database Search


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MMsINC code: MMs03383682

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O=C(C(NC(=O)CCC)Cc1ccccc1)CCC

InChI:

InChI=1/C16H23NO2/c1-3-8-15(18)14(17-16(19)9-4-2)12-13-10-6-5-7-11-13/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.606 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.37253	SlogP: 2.88317	Reactive groups: 1

Topological Properties
Globularity: 0.101321	Sterimol/B1: 3.15171	Sterimol/B2: 3.80294	Sterimol/B3: 4.37586
Sterimol/B4: 7.733	Sterimol/L: 14.2696

Surface and Volume Properties
Accessible surface: 554.099	Positive charged surface: 366.585	Negative charged surface: 187.514	Volume: 283.625
Hydrophobic surface: 456.189	Hydrophilic surface: 97.91

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.