MMsINC Database Search


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MMsINC code: MMs01462192

Type: Neutral
Formula: C₁₅H₁₄INO

SMILES:

Ic1ccccc1C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C15H14INO/c1-2-11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)16/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)=81.295 kcal/mol

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

Topological Properties
Globularity: 0.0258145	Sterimol/B1: 2.28184	Sterimol/B2: 2.77308	Sterimol/B3: 3.56812
Sterimol/B4: 6.78246	Sterimol/L: 15.2112

Surface and Volume Properties
Accessible surface: 511.077	Positive charged surface: 256.459	Negative charged surface: 254.618	Volume: 265.75
Hydrophobic surface: 463.96	Hydrophilic surface: 47.117

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.