MMsINC Database Search


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MMsINC code: MMs00515654

Type: Neutral
Formula: C₁₅H₂₀INO

SMILES:

Ic1ccc(NC(=O)CCC2CCCCC2)cc1

InChI:

InChI=1/C15H20INO/c16-13-7-9-14(10-8-13)17-15(18)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0746 kcal/mol

Physical Properties
Molecular Weight: 357.235 g/mol	logS: -5.7769	SlogP: 4.5902	Reactive groups: 0

Topological Properties
Globularity: 0.0287588	Sterimol/B1: 2.79869	Sterimol/B2: 2.92525	Sterimol/B3: 3.26151
Sterimol/B4: 4.83211	Sterimol/L: 18.368

Surface and Volume Properties
Accessible surface: 543.764	Positive charged surface: 322.541	Negative charged surface: 221.224	Volume: 279.375
Hydrophobic surface: 501.694	Hydrophilic surface: 42.07

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