MMsINC Database Search


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MMsINC code: MMs00535245

Type: Ionized
Formula: C₁₄H₂₀IN₂O+

SMILES:

Ic1ccccc1C(=O)NCCC[NH+]1CCCC1

InChI:

InChI=1/C14H19IN2O/c15-13-7-2-1-6-12(13)14(18)16-8-5-11-17-9-3-4-10-17/h1-2,6-7H,3-5,8-11H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9857 kcal/mol

Physical Properties
Molecular Weight: 359.231 g/mol	logS: -3.15018	SlogP: 1.0898	Reactive groups: 0

Topological Properties
Globularity: 0.0381431	Sterimol/B1: 2.53262	Sterimol/B2: 2.57403	Sterimol/B3: 3.74228
Sterimol/B4: 7.07136	Sterimol/L: 16.5176

Surface and Volume Properties
Accessible surface: 546.316	Positive charged surface: 343.905	Negative charged surface: 202.411	Volume: 281.75
Hydrophobic surface: 483.207	Hydrophilic surface: 63.109

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:

MMs00535244
CHEMBLOCK-ZINC03079534