MMsINC Database Search


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MMsINC code: MMs00823252

Type: Ionized
Formula: C₁₂H₁₈IN₂O+

SMILES:

Ic1cc(NC(=O)C[NH+](CC)CC)ccc1

InChI:

InChI=1/C12H17IN2O/c1-3-15(4-2)9-12(16)14-11-7-5-6-10(13)8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2117 kcal/mol

Physical Properties
Molecular Weight: 333.193 g/mol	logS: -3.10641	SlogP: 1.1544	Reactive groups: 0

Topological Properties
Globularity: 0.107682	Sterimol/B1: 2.13651	Sterimol/B2: 2.98413	Sterimol/B3: 5.09287
Sterimol/B4: 6.44283	Sterimol/L: 13.7743

Surface and Volume Properties
Accessible surface: 512.414	Positive charged surface: 290.26	Negative charged surface: 222.154	Volume: 261.125
Hydrophobic surface: 419.89	Hydrophilic surface: 92.524

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

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:

MMs00823251
CHEMBRIDGE-ZINC04991407