MMsINC Database Search


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MMsINC code: MMs01462162

Type: Neutral
Formula: C₁₅H₁₄INO

SMILES:

Ic1ccc(cc1)C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C15H14INO/c1-2-11-4-3-5-14(10-11)17-15(18)12-6-8-13(16)9-7-12/h3-10H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8597 kcal/mol

Physical Properties
Molecular Weight: 351.187 g/mol	logS: -5.33553	SlogP: 4.10587	Reactive groups: 0

Topological Properties
Globularity: 0.0242975	Sterimol/B1: 2.24254	Sterimol/B2: 2.59509	Sterimol/B3: 3.43769
Sterimol/B4: 6.20972	Sterimol/L: 17.0175

Surface and Volume Properties
Accessible surface: 524.435	Positive charged surface: 247.96	Negative charged surface: 276.476	Volume: 268.75
Hydrophobic surface: 464.346	Hydrophilic surface: 60.089

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.