MMsINC Database Search


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MMsINC code: MMs03511979

Type: Ionized
Formula: C₁₆H₁₉FN₃+

SMILES:

Fc1ccccc1C([NH+]1CCNCC1)c1ncccc1

InChI:

InChI=1/C16H18FN3/c17-14-6-2-1-5-13(14)16(15-7-3-4-8-19-15)20-11-9-18-10-12-20/h1-8,16,18H,9-12H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2273 kcal/mol

Physical Properties
Molecular Weight: 272.347 g/mol	logS: -2.10538	SlogP: 0.8937	Reactive groups: 0

Topological Properties
Globularity: 0.247537	Sterimol/B1: 2.49486	Sterimol/B2: 3.21904	Sterimol/B3: 5.31941
Sterimol/B4: 8.52673	Sterimol/L: 11.2645

Surface and Volume Properties
Accessible surface: 499.455	Positive charged surface: 352.18	Negative charged surface: 147.275	Volume: 274.5
Hydrophobic surface: 455.9	Hydrophilic surface: 43.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03511978
PUBCHEM-ZINC06045465