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PUBCHEM-ZINC06481833

MMsINC code: MMs03758198

Type: Ionized
Formula: C₈H₁₁IN+

SMILES:

Ic1cc(ccc1)C[NH2+]C

InChI:

InChI=1/C8H10IN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6013 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 248.087 g/mol	logS: -2.09251	SlogP: 1.2508	Reactive groups: 0

Topological Properties
Globularity: 0.0727607	Sterimol/B1: 2.46256	Sterimol/B2: 3.09658	Sterimol/B3: 3.88891
Sterimol/B4: 5.08322	Sterimol/L: 11.2652

Surface and Volume Properties
Accessible surface: 381.172	Positive charged surface: 221.638	Negative charged surface: 159.534	Volume: 175
Hydrophobic surface: 318.214	Hydrophilic surface: 62.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03758197
PUBCHEM-ZINC06481833