MMsINC Database Search


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MMsINC code: MMs00682829

Type: Neutral
Formula: C₁₉H₁₄INO

SMILES:

Ic1ccc(cc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C19H14INO/c20-15-9-6-14(7-10-15)19(22)21-17-11-8-13-5-4-12-2-1-3-16(17)18(12)13/h1-3,6-11H,4-5H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1466 kcal/mol

Physical Properties
Molecular Weight: 399.231 g/mol	logS: -7.07007	SlogP: 4.79524	Reactive groups: 0

Topological Properties
Globularity: 0.0185964	Sterimol/B1: 2.39193	Sterimol/B2: 2.54396	Sterimol/B3: 2.83245
Sterimol/B4: 7.43306	Sterimol/L: 17.531

Surface and Volume Properties
Accessible surface: 555.658	Positive charged surface: 254.473	Negative charged surface: 290.114	Volume: 303.25
Hydrophobic surface: 522.337	Hydrophilic surface: 33.321

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