MMsINC Database Search


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MMsINC code: MMs02004067

Type: Neutral
Formula: C₂₁H₂₄FN₂O₂+

SMILES:

Fc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(OCC)cc1)CCCC2

InChI:

InChI=1/C21H24FN2O2/c1-2-26-19-12-10-18(11-13-19)23-15-21(25,16-6-8-17(22)9-7-16)24-14-4-3-5-20(23)24/h6-13,25H,2-5,14-15H2,1H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1579 kcal/mol

Physical Properties
Molecular Weight: 355.433 g/mol	logS: -4.3224	SlogP: 3.9232	Reactive groups: 0

Topological Properties
Globularity: 0.125967	Sterimol/B1: 4.14252	Sterimol/B2: 4.47984	Sterimol/B3: 4.64832
Sterimol/B4: 6.46388	Sterimol/L: 16.5395

Surface and Volume Properties
Accessible surface: 609.235	Positive charged surface: 403.335	Negative charged surface: 205.9	Volume: 347.625
Hydrophobic surface: 534.115	Hydrophilic surface: 75.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.