MMsINC Database Search


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MMsINC code: MMs00793620

Type: Neutral
Formula: C₁₅H₁₉IN₂O₂

SMILES:

Ic1ccc(cc1)/C(=N\OC(=O)CC1CCCCC1)/N

InChI:

InChI=1/C15H19IN2O2/c16-13-8-6-12(7-9-13)15(17)18-20-14(19)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9614 kcal/mol

Physical Properties
Molecular Weight: 386.233 g/mol	logS: -5.83504	SlogP: 3.4251	Reactive groups: 0

Topological Properties
Globularity: 0.0256866	Sterimol/B1: 2.99008	Sterimol/B2: 3.31253	Sterimol/B3: 3.52156
Sterimol/B4: 5.63503	Sterimol/L: 18.338

Surface and Volume Properties
Accessible surface: 567.189	Positive charged surface: 329.185	Negative charged surface: 238.004	Volume: 293.875
Hydrophobic surface: 473.956	Hydrophilic surface: 93.233

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.