MMsINC Database Search


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MMsINC code: MMs03063194

Type: Ionized
Formula: C₁₂H₁₇IN+

SMILES:

Ic1cc(ccc1)C1[NH2+]CCCCC1

InChI:

InChI=1/C12H16IN/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12/h4-6,9,12,14H,1-3,7-8H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4767 kcal/mol

Physical Properties
Molecular Weight: 302.179 g/mol	logS: -3.04843	SlogP: 2.5652	Reactive groups: 0

Topological Properties
Globularity: 0.171886	Sterimol/B1: 2.52961	Sterimol/B2: 3.13017	Sterimol/B3: 4.5146
Sterimol/B4: 6.10345	Sterimol/L: 12.3514

Surface and Volume Properties
Accessible surface: 448.68	Positive charged surface: 268.167	Negative charged surface: 180.513	Volume: 233.25
Hydrophobic surface: 417.661	Hydrophilic surface: 31.019

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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Parent related molecule:

MMs03063193
PUBCHEM-ZINC03734897