MMsINC Database Search


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MMsINC code: MMs02963854

Type: Neutral
Formula: C₂₁H₁₅IN₂O₂

SMILES:

Ic1ccc(cc1)-c1oc2c(n1)cc(NC(=O)c1cc(ccc1)C)cc2

InChI:

InChI=1/C21H15IN2O2/c1-13-3-2-4-15(11-13)20(25)23-17-9-10-19-18(12-17)24-21(26-19)14-5-7-16(22)8-6-14/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7945 kcal/mol

Physical Properties
Molecular Weight: 454.267 g/mol	logS: -8.13598	SlogP: 5.66012	Reactive groups: 0

Topological Properties
Globularity: 0.0105208	Sterimol/B1: 2.31553	Sterimol/B2: 2.51168	Sterimol/B3: 3.41139
Sterimol/B4: 7.81189	Sterimol/L: 21.1792

Surface and Volume Properties
Accessible surface: 654.463	Positive charged surface: 312.398	Negative charged surface: 342.065	Volume: 348.75
Hydrophobic surface: 578.882	Hydrophilic surface: 75.581

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.