MMsINC Database Search


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MMsINC code: MMs03062433

Type: Neutral
Formula: C₁₁H₁₄IN

SMILES:

Ic1ccccc1C1NCCC1C

InChI:

InChI=1/C11H14IN/c1-8-6-7-13-11(8)9-4-2-3-5-10(9)12/h2-5,8,11,13H,6-7H2,1H3/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2543 kcal/mol

Physical Properties
Molecular Weight: 287.144 g/mol	logS: -2.87105	SlogP: 3.0572	Reactive groups: 0

Topological Properties
Globularity: 0.226589	Sterimol/B1: 2.24217	Sterimol/B2: 3.61524	Sterimol/B3: 5.13123
Sterimol/B4: 5.55043	Sterimol/L: 10.8456

Surface and Volume Properties
Accessible surface: 394.173	Positive charged surface: 230.542	Negative charged surface: 163.63	Volume: 210.125
Hydrophobic surface: 354.927	Hydrophilic surface: 39.246

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

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

MMs03062434
PUBCHEM-ZINC03733667