MMsINC Database Search


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MMsINC code: MMs02961028

Type: Neutral
Formula: C₂₂H₁₇IN₂O₂

SMILES:

Ic1ccccc1C(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(cc2)CC

InChI:

InChI=1/C22H17IN2O2/c1-2-14-10-11-20-19(12-14)25-22(27-20)15-6-5-7-16(13-15)24-21(26)17-8-3-4-9-18(17)23/h3-13H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.763 kcal/mol

Physical Properties
Molecular Weight: 468.294 g/mol	logS: -8.6512	SlogP: 5.91407	Reactive groups: 0

Topological Properties
Globularity: 0.0188284	Sterimol/B1: 2.10639	Sterimol/B2: 4.57724	Sterimol/B3: 5.18428
Sterimol/B4: 7.14713	Sterimol/L: 19.9228

Surface and Volume Properties
Accessible surface: 658.896	Positive charged surface: 343.472	Negative charged surface: 315.424	Volume: 369.25
Hydrophobic surface: 575.196	Hydrophilic surface: 83.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.