MMsINC Database Search


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MMsINC code: MMs01508527

Type: Neutral
Formula: C₁₇H₁₇IN₂O₂

SMILES:

Ic1ccc(NC(=O)CC(NC(=O)C)c2ccccc2)cc1

InChI:

InChI=1/C17H17IN2O2/c1-12(21)19-16(13-5-3-2-4-6-13)11-17(22)20-15-9-7-14(18)8-10-15/h2-10,16H,11H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1726 kcal/mol

Physical Properties
Molecular Weight: 408.239 g/mol	logS: -4.40824	SlogP: 3.5927	Reactive groups: 0

Topological Properties
Globularity: 0.0985617	Sterimol/B1: 2.24153	Sterimol/B2: 3.39147	Sterimol/B3: 4.01854
Sterimol/B4: 7.60731	Sterimol/L: 18.11

Surface and Volume Properties
Accessible surface: 597.013	Positive charged surface: 297.302	Negative charged surface: 299.711	Volume: 315.875
Hydrophobic surface: 522.362	Hydrophilic surface: 74.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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.