MMsINC Database Search


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MMsINC code: MMs02286601

Type: Neutral
Formula: C₁₉H₁₇IN₂O₃

SMILES:

Ic1cc(cc(O)c1O)\C=C(/C(=O)NCCCc1ccccc1)\C#N

InChI:

InChI=1/C19H17IN2O3/c20-16-10-14(11-17(23)18(16)24)9-15(12-21)19(25)22-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11,23-24H,4,7-8H2,(H,22,25)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7478 kcal/mol

Physical Properties
Molecular Weight: 448.26 g/mol	logS: -4.72255	SlogP: 3.35835	Reactive groups: 0

Topological Properties
Globularity: 0.0324161	Sterimol/B1: 3.23338	Sterimol/B2: 3.31776	Sterimol/B3: 4.08368
Sterimol/B4: 5.47574	Sterimol/L: 20.5942

Surface and Volume Properties
Accessible surface: 656.308	Positive charged surface: 332.914	Negative charged surface: 323.394	Volume: 346.375
Hydrophobic surface: 469.028	Hydrophilic surface: 187.28

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.