MMsINC Database Search


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MMsINC code: MMs03600077

Type: Neutral
Formula: C₂₃H₂₂I₂N₂O

SMILES:

Ic1cc2c3cc(I)ccc3n(c2cc1)CC(O)CNc1cc(ccc1C)C

InChI:

InChI=1/C23H22I2N2O/c1-14-3-4-15(2)21(9-14)26-12-18(28)13-27-22-7-5-16(24)10-19(22)20-11-17(25)6-8-23(20)27/h3-11,18,26,28H,12-13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5575 kcal/mol

Physical Properties
Molecular Weight: 596.25 g/mol	logS: -7.42116	SlogP: 6.35994	Reactive groups: 0

Topological Properties
Globularity: 0.112175	Sterimol/B1: 2.09072	Sterimol/B2: 6.65391	Sterimol/B3: 6.98894
Sterimol/B4: 7.41806	Sterimol/L: 18.0367

Surface and Volume Properties
Accessible surface: 730.216	Positive charged surface: 316.596	Negative charged surface: 402.323	Volume: 419.25
Hydrophobic surface: 695.603	Hydrophilic surface: 34.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.