MMsINC Database Search


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MMsINC code: MMs03798779

Type: Ionized
Formula: C₁₅H₂₁FN₃+

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1C[NH+](CCCC)C

InChI:

InChI=1/C15H20FN3/c1-3-4-9-19(2)11-13-10-17-18-15(13)12-5-7-14(16)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8038 kcal/mol

Physical Properties
Molecular Weight: 262.352 g/mol	logS: -3.40234	SlogP: 2.297	Reactive groups: 0

Topological Properties
Globularity: 0.159963	Sterimol/B1: 3.26614	Sterimol/B2: 4.01702	Sterimol/B3: 5.57077
Sterimol/B4: 5.86879	Sterimol/L: 13.5699

Surface and Volume Properties
Accessible surface: 511.717	Positive charged surface: 367.687	Negative charged surface: 144.03	Volume: 273.5
Hydrophobic surface: 407.149	Hydrophilic surface: 104.568

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

search links for this molecule:

Parent related molecule:

MMs03798778
PUBCHEM-ZINC06564489