MMsINC Database Search


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MMsINC code: MMs00805535

Type: Neutral
Formula: C₁₇H₁₈INO₂

SMILES:

Ic1ccccc1C(=O)NC(C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18INO2/c1-3-21-14-10-8-13(9-11-14)12(2)19-17(20)15-6-4-5-7-16(15)18/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5125 kcal/mol

Physical Properties
Molecular Weight: 395.24 g/mol	logS: -4.99523	SlogP: 4.2764	Reactive groups: 0

Topological Properties
Globularity: 0.0463711	Sterimol/B1: 3.24233	Sterimol/B2: 3.38671	Sterimol/B3: 3.96053
Sterimol/B4: 6.56532	Sterimol/L: 17.0903

Surface and Volume Properties
Accessible surface: 579.192	Positive charged surface: 307.717	Negative charged surface: 271.475	Volume: 308
Hydrophobic surface: 511.467	Hydrophilic surface: 67.725

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.