MMsINC Database Search


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MMsINC code: MMs00001441

Type: Neutral
Formula: C₁₀H₁₂IN

SMILES:

Ic1cc(ccc1)C1NCCC1

InChI:

InChI=1/C10H12IN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9629 kcal/mol

Physical Properties
Molecular Weight: 273.117 g/mol	logS: -2.66928	SlogP: 2.8112	Reactive groups: 0

Topological Properties
Globularity: 0.133044	Sterimol/B1: 2.7496	Sterimol/B2: 3.3101	Sterimol/B3: 3.33601
Sterimol/B4: 6.67159	Sterimol/L: 11.0769

Surface and Volume Properties
Accessible surface: 402.569	Positive charged surface: 225.708	Negative charged surface: 176.861	Volume: 196.5
Hydrophobic surface: 377.566	Hydrophilic surface: 25.003

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

MMs00001442
ACDBLOCKS-ZINC03732253