MMsINC Database Search


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MMsINC code: MMs02564257

Type: Neutral
Formula: C₂₁H₂₁IN₂O₃

SMILES:

Ic1cc(C)c(NC(=O)CCCCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C21H21IN2O3/c1-14-13-15(22)10-11-18(14)23-19(25)9-3-2-6-12-24-20(26)16-7-4-5-8-17(16)21(24)27/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2152 kcal/mol

Physical Properties
Molecular Weight: 476.314 g/mol	logS: -5.57038	SlogP: 4.39472	Reactive groups: 0

Topological Properties
Globularity: 0.0319952	Sterimol/B1: 2.25431	Sterimol/B2: 3.68427	Sterimol/B3: 4.53686
Sterimol/B4: 7.41885	Sterimol/L: 22.0393

Surface and Volume Properties
Accessible surface: 696.204	Positive charged surface: 372.683	Negative charged surface: 323.521	Volume: 378
Hydrophobic surface: 589.013	Hydrophilic surface: 107.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.