MMsINC Database Search


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MMsINC code: MMs00746580

Type: Neutral
Formula: C₁₅H₂₂INO

SMILES:

Ic1ccccc1C(=O)NCC(CCCC)CC

InChI:

InChI=1/C15H22INO/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0879 kcal/mol

Physical Properties
Molecular Weight: 359.251 g/mol	logS: -5.31416	SlogP: 4.2374	Reactive groups: 0

Topological Properties
Globularity: 0.0595627	Sterimol/B1: 2.55189	Sterimol/B2: 3.38023	Sterimol/B3: 4.86855
Sterimol/B4: 7.96654	Sterimol/L: 16.1503

Surface and Volume Properties
Accessible surface: 558.189	Positive charged surface: 330.402	Negative charged surface: 227.786	Volume: 293
Hydrophobic surface: 490.425	Hydrophilic surface: 67.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.