MMsINC Database Search


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MMsINC code: MMs00184802

Type: Neutral
Formula: C₁₉H₁₇IN₂O

SMILES:

Ic1ccc(-n2c(C)c(cc2C)\C=N\c2ccc(O)cc2)cc1

InChI:

InChI=1/C19H17IN2O/c1-13-11-15(12-21-17-5-9-19(23)10-6-17)14(2)22(13)18-7-3-16(20)4-8-18/h3-12,23H,1-2H3/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6651 kcal/mol

Physical Properties
Molecular Weight: 416.262 g/mol	logS: -4.72706	SlogP: 5.15494	Reactive groups: 0

Topological Properties
Globularity: 0.044015	Sterimol/B1: 2.27077	Sterimol/B2: 2.49665	Sterimol/B3: 4.20004
Sterimol/B4: 7.90622	Sterimol/L: 19.0819

Surface and Volume Properties
Accessible surface: 609.43	Positive charged surface: 307.033	Negative charged surface: 302.397	Volume: 330.75
Hydrophobic surface: 534.631	Hydrophilic surface: 74.799

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.