MMsINC Database Search


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MMsINC code: MMs00183570

Type: Neutral
Formula: C₁₈H₁₇IN₂O₂

SMILES:

Ic1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2C)cc1

InChI:

InChI=1/C18H17IN2O2/c1-12-4-2-3-5-16(12)21-11-13(10-17(21)22)18(23)20-15-8-6-14(19)7-9-15/h2-9,13H,10-11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.589 kcal/mol

Physical Properties
Molecular Weight: 420.25 g/mol	logS: -4.41664	SlogP: 3.59122	Reactive groups: 0

Topological Properties
Globularity: 0.0417661	Sterimol/B1: 3.17963	Sterimol/B2: 3.18817	Sterimol/B3: 4.18578
Sterimol/B4: 6.67094	Sterimol/L: 17.2885

Surface and Volume Properties
Accessible surface: 584.32	Positive charged surface: 285.629	Negative charged surface: 298.691	Volume: 323
Hydrophobic surface: 519.611	Hydrophilic surface: 64.709

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.