MMsINC Database Search


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MMsINC code: MMs00351699

Type: Ionized
Formula: C₁₇H₂₆FN₂O+

SMILES:

Fc1ccccc1C[NH+]1CCC(CC1)C(=O)NCCCC

InChI:

InChI=1/C17H25FN2O/c1-2-3-10-19-17(21)14-8-11-20(12-9-14)13-15-6-4-5-7-16(15)18/h4-7,14H,2-3,8-13H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9648 kcal/mol

Physical Properties
Molecular Weight: 293.406 g/mol	logS: -3.05255	SlogP: 1.8033	Reactive groups: 0

Topological Properties
Globularity: 0.0581673	Sterimol/B1: 2.96537	Sterimol/B2: 3.23136	Sterimol/B3: 4.56729
Sterimol/B4: 6.5124	Sterimol/L: 18.0779

Surface and Volume Properties
Accessible surface: 583.417	Positive charged surface: 423.172	Negative charged surface: 160.245	Volume: 307.75
Hydrophobic surface: 504.232	Hydrophilic surface: 79.185

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

search links for this molecule:

Parent related molecule:

MMs00351698
ASINEX-ZINC04552772