MMsINC Database Search


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MMsINC code: MMs02643725

Type: Ionized
Formula: C₁₃H₂₁FN₂+2

SMILES:

Fc1cc(ccc1)C[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C13H19FN2/c1-2-15-6-8-16(9-7-15)11-12-4-3-5-13(14)10-12/h3-5,10H,2,6-9,11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1264 kcal/mol

Physical Properties
Molecular Weight: 224.323 g/mol	logS: -1.87647	SlogP: -0.6046	Reactive groups: 0

Topological Properties
Globularity: 0.115171	Sterimol/B1: 2.3964	Sterimol/B2: 3.70209	Sterimol/B3: 4.12416
Sterimol/B4: 5.79113	Sterimol/L: 14.2653

Surface and Volume Properties
Accessible surface: 466.229	Positive charged surface: 346.471	Negative charged surface: 119.758	Volume: 242.75
Hydrophobic surface: 398.854	Hydrophilic surface: 67.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02643724
PUBCHEM-ZINC00237790