MMsINC Database Search


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MMsINC code: MMs02962674

Type: Neutral
Formula: C₁₉H₁₈INO₂

SMILES:

Ic1ccc(OCCCCOc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C19H18INO2/c20-16-8-10-17(11-9-16)22-13-1-2-14-23-18-7-3-5-15-6-4-12-21-19(15)18/h3-12H,1-2,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3327 kcal/mol

Physical Properties
Molecular Weight: 419.262 g/mol	logS: -5.26358	SlogP: 5.0774	Reactive groups: 0

Topological Properties
Globularity: 0.00590468	Sterimol/B1: 2.37448	Sterimol/B2: 2.3772	Sterimol/B3: 2.5615
Sterimol/B4: 7.4264	Sterimol/L: 21.3406

Surface and Volume Properties
Accessible surface: 632.517	Positive charged surface: 351.03	Negative charged surface: 275.952	Volume: 332.5
Hydrophobic surface: 604.416	Hydrophilic surface: 28.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.