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MMsINC code: MMs03041642

Type: Neutral
Formula: C₁₉H₂₁IN₂O

SMILES:

Ic1cc2c([nH]c(-c3ccccc3OC)c2CCCCN)cc1

InChI:

InChI=1/C19H21IN2O/c1-23-18-8-3-2-7-15(18)19-14(6-4-5-11-21)16-12-13(20)9-10-17(16)22-19/h2-3,7-10,12,22H,4-6,11,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2552 kcal/mol

Physical Properties
Molecular Weight: 420.294 g/mol	logS: -5.24179	SlogP: 4.72947	Reactive groups: 0

Topological Properties
Globularity: 0.274394	Sterimol/B1: 2.43587	Sterimol/B2: 2.52885	Sterimol/B3: 7.39238
Sterimol/B4: 9.3821	Sterimol/L: 14.2765

Surface and Volume Properties
Accessible surface: 619.461	Positive charged surface: 376.392	Negative charged surface: 238.07	Volume: 340.375
Hydrophobic surface: 529.184	Hydrophilic surface: 90.277

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03041643
PUBCHEM-ZINC03686721