MMsINC Database Search


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MMsINC code: MMs02733426

Type: Neutral
Formula: C₁₈H₁₄INO

SMILES:

Ic1ccc(cc1)C(=O)Nc1c2c(cccc2)c(cc1)C

InChI:

InChI=1/C18H14INO/c1-12-6-11-17(16-5-3-2-4-15(12)16)20-18(21)13-7-9-14(19)10-8-13/h2-11H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2778 kcal/mol

Physical Properties
Molecular Weight: 387.22 g/mol	logS: -6.69819	SlogP: 5.00512	Reactive groups: 0

Topological Properties
Globularity: 0.0169841	Sterimol/B1: 2.52334	Sterimol/B2: 2.65225	Sterimol/B3: 3.03149
Sterimol/B4: 6.96803	Sterimol/L: 16.9966

Surface and Volume Properties
Accessible surface: 537.846	Positive charged surface: 229.156	Negative charged surface: 298.62	Volume: 296.875
Hydrophobic surface: 504.974	Hydrophilic surface: 32.872

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.