MMsINC Database Search


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MMsINC code: MMs03009336

Type: Neutral
Formula: C₂₃H₁₉IN₂O₃

SMILES:

Ic1ccc(cc1)C(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=O

InChI:

InChI=1/C23H19IN2O3/c1-2-26-20-6-4-3-5-18(20)19-13-17(11-12-21(19)26)25-22(27)14-29-23(28)15-7-9-16(24)10-8-15/h3-13H,2,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9193 kcal/mol

Physical Properties
Molecular Weight: 498.32 g/mol	logS: -7.11236	SlogP: 5.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0170715	Sterimol/B1: 2.71377	Sterimol/B2: 3.62803	Sterimol/B3: 3.98216
Sterimol/B4: 7.31831	Sterimol/L: 21.0761

Surface and Volume Properties
Accessible surface: 710.098	Positive charged surface: 352.156	Negative charged surface: 345.962	Volume: 398.375
Hydrophobic surface: 602.328	Hydrophilic surface: 107.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.