MMsINC Database Search


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MMsINC code: MMs00001565

Type: Neutral
Formula: C₁₁H₁₅IN+

SMILES:

Ic1cc(ccc1)C1[NH2+]CCCC1

InChI:

InChI=1/C11H14IN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8,11,13H,1-2,6-7H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9208 kcal/mol

Physical Properties
Molecular Weight: 288.152 g/mol	logS: -2.84666	SlogP: 2.1751	Reactive groups: 0

Topological Properties
Globularity: 0.153335	Sterimol/B1: 2.45204	Sterimol/B2: 3.12785	Sterimol/B3: 4.05251
Sterimol/B4: 6.12385	Sterimol/L: 12.8756

Surface and Volume Properties
Accessible surface: 430.158	Positive charged surface: 253.556	Negative charged surface: 176.602	Volume: 214.625
Hydrophobic surface: 393.81	Hydrophilic surface: 36.348

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

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Ions/Tautomers related molecules

MMs00001566
ACDBLOCKS-ZINC03734451