MMsINC Database Search


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MMsINC code: MMs03600090

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6898 kcal/mol

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

Topological Properties
Globularity: 0.112753	Sterimol/B1: 2.12728	Sterimol/B2: 6.47474	Sterimol/B3: 7.17652
Sterimol/B4: 7.4882	Sterimol/L: 18.1007

Surface and Volume Properties
Accessible surface: 733.311	Positive charged surface: 316.21	Negative charged surface: 405.291	Volume: 421.75
Hydrophobic surface: 698.11	Hydrophilic surface: 35.201

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.