MMsINC Database Search


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MMsINC code: MMs00146453

Type: Neutral
Formula: C₁₈H₁₅IN₂O₂

SMILES:

Ic1ccc(N2NC(=O)/C(=C/c3ccc(cc3)CC)/C2=O)cc1

InChI:

InChI=1/C18H15IN2O2/c1-2-12-3-5-13(6-4-12)11-16-17(22)20-21(18(16)23)15-9-7-14(19)8-10-15/h3-11H,2H2,1H3,(H,20,22)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6943 kcal/mol

Physical Properties
Molecular Weight: 418.234 g/mol	logS: -6.17828	SlogP: 3.31497	Reactive groups: 0

Topological Properties
Globularity: 0.0306606	Sterimol/B1: 2.47054	Sterimol/B2: 3.82414	Sterimol/B3: 4.85033
Sterimol/B4: 7.29064	Sterimol/L: 17.0465

Surface and Volume Properties
Accessible surface: 581.034	Positive charged surface: 277.229	Negative charged surface: 303.805	Volume: 316.5
Hydrophobic surface: 469.865	Hydrophilic surface: 111.169

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.