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PUBCHEM-ZINC03622095

MMsINC code: MMs03024535

Type: Neutral
Formula: C₉H₁₂IN

SMILES:

Ic1cc(ccc1)CC(N)C

InChI:

InChI=1/C9H12IN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4962 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 261.106 g/mol	logS: -2.43	SlogP: 2.18087	Reactive groups: 0

Topological Properties
Globularity: 0.101785	Sterimol/B1: 3.07178	Sterimol/B2: 3.07777	Sterimol/B3: 4.33027
Sterimol/B4: 4.51994	Sterimol/L: 11.5118

Surface and Volume Properties
Accessible surface: 391.808	Positive charged surface: 196.609	Negative charged surface: 195.198	Volume: 186.75
Hydrophobic surface: 323.972	Hydrophilic surface: 67.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03024536
PUBCHEM-ZINC03622095