MMsINC Database Search


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MMsINC code: MMs00220204

Type: Neutral
Formula: C₁₇H₁₇IN₂O

SMILES:

Ic1cc(ccc1)C(=O)N\N=C(\C(C)C)/c1ccccc1

InChI:

InChI=1/C17H17IN2O/c1-12(2)16(13-7-4-3-5-8-13)19-20-17(21)14-9-6-10-15(18)11-14/h3-12H,1-2H3,(H,20,21)/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.424 kcal/mol

Physical Properties
Molecular Weight: 392.24 g/mol	logS: -5.23937	SlogP: 4.0813	Reactive groups: 0

Topological Properties
Globularity: 0.0346685	Sterimol/B1: 2.32359	Sterimol/B2: 3.40366	Sterimol/B3: 4.90477
Sterimol/B4: 6.97039	Sterimol/L: 16.32

Surface and Volume Properties
Accessible surface: 574.789	Positive charged surface: 258.644	Negative charged surface: 316.144	Volume: 306.75
Hydrophobic surface: 482.503	Hydrophilic surface: 92.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.