MMsINC Database Search


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MMsINC code: MMs02946971

Type: Neutral
Formula: C₂₂H₁₅IN₂O₂

SMILES:

Ic1ccccc1C(OCc1ccc(cc1)-c1nc2c(nc1)cccc2)=O

InChI:

InChI=1/C22H15IN2O2/c23-18-6-2-1-5-17(18)22(26)27-14-15-9-11-16(12-10-15)21-13-24-19-7-3-4-8-20(19)25-21/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.032 kcal/mol

Physical Properties
Molecular Weight: 466.278 g/mol	logS: -6.22041	SlogP: 5.5248	Reactive groups: 0

Topological Properties
Globularity: 0.0538222	Sterimol/B1: 2.42874	Sterimol/B2: 3.19461	Sterimol/B3: 4.58537
Sterimol/B4: 6.64516	Sterimol/L: 20.5534

Surface and Volume Properties
Accessible surface: 652.487	Positive charged surface: 328.854	Negative charged surface: 318.178	Volume: 362.25
Hydrophobic surface: 583.007	Hydrophilic surface: 69.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.