MMsINC Database Search


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MMsINC code: MMs00001442

Type: Tautomer
Formula: C₁₀H₁₃IN+

SMILES:

Ic1cc(ccc1)C1[NH2+]CCC1

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/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1745 kcal/mol

Physical Properties
Molecular Weight: 274.125 g/mol	logS: -2.64489	SlogP: 1.785	Reactive groups: 0

Topological Properties
Globularity: 0.132872	Sterimol/B1: 2.52644	Sterimol/B2: 3.01052	Sterimol/B3: 3.69132
Sterimol/B4: 6.02568	Sterimol/L: 11.9934

Surface and Volume Properties
Accessible surface: 400.756	Positive charged surface: 226.251	Negative charged surface: 174.505	Volume: 198.375
Hydrophobic surface: 355.88	Hydrophilic surface: 44.876

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

search links for this molecule:

Parent related molecule:

MMs00001441
ACDBLOCKS-ZINC03732253