MMsINC Database Search


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MMsINC code: MMs01630270

Type: Neutral
Formula: C₁₅H₁₄INO

SMILES:

Ic1ccc(NC(=O)c2cccc(C)c2C)cc1

InChI:

InChI=1/C15H14INO/c1-10-4-3-5-14(11(10)2)15(18)17-13-8-6-12(16)7-9-13/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)=83.7231 kcal/mol

Physical Properties
Molecular Weight: 351.187 g/mol	logS: -5.29423	SlogP: 4.16034	Reactive groups: 0

Topological Properties
Globularity: 0.0301938	Sterimol/B1: 2.52316	Sterimol/B2: 2.94332	Sterimol/B3: 2.97712
Sterimol/B4: 5.7187	Sterimol/L: 16.5379

Surface and Volume Properties
Accessible surface: 503.459	Positive charged surface: 236.131	Negative charged surface: 267.328	Volume: 264.875
Hydrophobic surface: 477.958	Hydrophilic surface: 25.501

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.