MMsINC Database Search


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MMsINC code: MMs00640204

Type: Neutral
Formula: C₁₅H₁₄INO

SMILES:

Ic1ccccc1C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C15H14INO/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16/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)=95.5322 kcal/mol

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

Topological Properties
Globularity: 0.0207439	Sterimol/B1: 2.7546	Sterimol/B2: 3.08683	Sterimol/B3: 3.10334
Sterimol/B4: 6.35945	Sterimol/L: 14.6707

Surface and Volume Properties
Accessible surface: 491.789	Positive charged surface: 234.205	Negative charged surface: 257.584	Volume: 262.5
Hydrophobic surface: 475.056	Hydrophilic surface: 16.733

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.