MMsINC Database Search


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MMsINC code: MMs00506366

Type: Neutral
Formula: C₁₆H₂₁IN₂O₃

SMILES:

Ic1ccc(NC(=O)C2N(CCC2)C(OC(C)(C)C)=O)cc1

InChI:

InChI=1/C16H21IN2O3/c1-16(2,3)22-15(21)19-10-4-5-13(19)14(20)18-12-8-6-11(17)7-9-12/h6-9,13H,4-5,10H2,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7748 kcal/mol

Physical Properties
Molecular Weight: 416.259 g/mol	logS: -4.2559	SlogP: 3.6292	Reactive groups: 0

Topological Properties
Globularity: 0.118924	Sterimol/B1: 2.28184	Sterimol/B2: 4.10383	Sterimol/B3: 5.44926
Sterimol/B4: 7.53851	Sterimol/L: 16.1734

Surface and Volume Properties
Accessible surface: 602.922	Positive charged surface: 351.205	Negative charged surface: 251.718	Volume: 321.625
Hydrophobic surface: 509.341	Hydrophilic surface: 93.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.