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PUBCHEM-ZINC03622093

MMsINC code: MMs03024533

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3898 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: 0.109511	Sterimol/B1: 2.90578	Sterimol/B2: 3.11746	Sterimol/B3: 3.61313
Sterimol/B4: 5.35619	Sterimol/L: 11.337

Surface and Volume Properties
Accessible surface: 391.471	Positive charged surface: 196.52	Negative charged surface: 194.951	Volume: 186.25
Hydrophobic surface: 324.528	Hydrophilic surface: 66.943

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

MMs03024534
PUBCHEM-ZINC03622093