MMsINC Database Search


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MMsINC code: MMs02651699

Type: Ionized
Formula: C₁₈H₂₈FN₂O+

SMILES:

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

InChI:

InChI=1/C18H27FN2O/c1-14(2)7-10-20-18(22)15-8-11-21(12-9-15)13-16-5-3-4-6-17(16)19/h3-6,14-15H,7-13H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3536 kcal/mol

Physical Properties
Molecular Weight: 307.433 g/mol	logS: -3.56777	SlogP: 2.0493	Reactive groups: 0

Topological Properties
Globularity: 0.0513792	Sterimol/B1: 2.56968	Sterimol/B2: 3.19909	Sterimol/B3: 4.58328
Sterimol/B4: 6.96878	Sterimol/L: 18.0103

Surface and Volume Properties
Accessible surface: 610.582	Positive charged surface: 439.104	Negative charged surface: 171.478	Volume: 325.25
Hydrophobic surface: 516.034	Hydrophilic surface: 94.548

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:

MMs02651698
PUBCHEM-ZINC00299638