MMsINC Database Search


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MMsINC code: MMs00155543

Type: Neutral
Formula: C₁₈H₁₅IN₂O₃

SMILES:

Ic1cc(C)c(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C18H15IN2O3/c1-10-9-12(19)7-8-15(10)20-16(22)11(2)21-17(23)13-5-3-4-6-14(13)18(21)24/h3-9,11H,1-2H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0451 kcal/mol

Physical Properties
Molecular Weight: 434.233 g/mol	logS: -5.41036	SlogP: 3.22282	Reactive groups: 0

Topological Properties
Globularity: 0.0695808	Sterimol/B1: 2.5332	Sterimol/B2: 2.92202	Sterimol/B3: 4.57251
Sterimol/B4: 7.55649	Sterimol/L: 17.1977

Surface and Volume Properties
Accessible surface: 585.583	Positive charged surface: 272.235	Negative charged surface: 313.348	Volume: 321.75
Hydrophobic surface: 481.146	Hydrophilic surface: 104.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.