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PUBCHEM-ZINC06380499

MMsINC code: MMs03694444

Type: Ionized
Formula: C₁₀H₁₅IN+

SMILES:

Ic1cc(ccc1)C[NH2+]CCC

InChI:

InChI=1/C10H14IN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7,12H,2,6,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.279 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 276.141 g/mol	logS: -2.62149	SlogP: 2.031	Reactive groups: 0

Topological Properties
Globularity: 0.0724228	Sterimol/B1: 2.58014	Sterimol/B2: 3.56925	Sterimol/B3: 3.82258
Sterimol/B4: 5.19014	Sterimol/L: 13.6595

Surface and Volume Properties
Accessible surface: 442.871	Positive charged surface: 254.88	Negative charged surface: 187.99	Volume: 211.875
Hydrophobic surface: 389.422	Hydrophilic surface: 53.449

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:

MMs03694443
PUBCHEM-ZINC06380499