MMsINC Database Search


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MMsINC code: MMs00645500

Type: Neutral
Formula: C₁₇H₂₀IN₃O

SMILES:

Ic1cnn(C)c1C(=O)Nc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C17H20IN3O/c1-21-16(15(18)11-19-21)17(22)20-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6376 kcal/mol

Physical Properties
Molecular Weight: 409.271 g/mol	logS: -5.77734	SlogP: 4.6839	Reactive groups: 0

Topological Properties
Globularity: 0.0616203	Sterimol/B1: 2.1204	Sterimol/B2: 3.20617	Sterimol/B3: 4.02586
Sterimol/B4: 7.90845	Sterimol/L: 17.4051

Surface and Volume Properties
Accessible surface: 585.417	Positive charged surface: 370.767	Negative charged surface: 214.65	Volume: 320.25
Hydrophobic surface: 532.734	Hydrophilic surface: 52.683

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.