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MMsINC code: MMs02901026

Type: Ionized
Formula: C₁₆H₂₁IN₃O₂+

SMILES:

Ic1c2c([nH]c1C#N)cccc2OCC(O)C[NH2+]C(C)(C)C

InChI:

InChI=1/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.129 kcal/mol

Physical Properties
Molecular Weight: 414.267 g/mol	logS: -3.74217	SlogP: 1.74578	Reactive groups: 0

Topological Properties
Globularity: 0.0388207	Sterimol/B1: 2.31763	Sterimol/B2: 4.69099	Sterimol/B3: 4.88988
Sterimol/B4: 6.20252	Sterimol/L: 17.1687

Surface and Volume Properties
Accessible surface: 597.746	Positive charged surface: 339.234	Negative charged surface: 253.117	Volume: 328.875
Hydrophobic surface: 412.901	Hydrophilic surface: 184.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs02901025
PUBCHEM-ZINC02559952