MMsINC Database Search


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MMsINC code: MMs00149228

Type: Neutral
Formula: C₁₅H₁₄INO

SMILES:

Ic1cc(ccc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C15H14INO/c1-10-5-3-8-14(11(10)2)17-15(18)12-6-4-7-13(16)9-12/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1265 kcal/mol

Physical Properties
Molecular Weight: 351.187 g/mol	logS: -4.98078	SlogP: 4.16034	Reactive groups: 0

Topological Properties
Globularity: 0.0205934	Sterimol/B1: 2.30763	Sterimol/B2: 3.52472	Sterimol/B3: 4.68063
Sterimol/B4: 5.71942	Sterimol/L: 14.6884

Surface and Volume Properties
Accessible surface: 504.354	Positive charged surface: 225.473	Negative charged surface: 278.88	Volume: 266.625
Hydrophobic surface: 474.092	Hydrophilic surface: 30.262

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.