MMsINC Database Search


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MMsINC code: MMs02004118

Type: Neutral
Formula: C₂₀H₂₂FN₂O+

SMILES:

Fc1ccc(cc1)C1(O)N2C(=[N+](C1)c1cc(ccc1)C)CCCC2

InChI:

InChI=1/C20H22FN2O/c1-15-5-4-6-18(13-15)22-14-20(24,16-8-10-17(21)11-9-16)23-12-3-2-7-19(22)23/h4-6,8-11,13,24H,2-3,7,12,14H2,1H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9625 kcal/mol

Physical Properties
Molecular Weight: 325.407 g/mol	logS: -4.41873	SlogP: 3.83292	Reactive groups: 0

Topological Properties
Globularity: 0.224019	Sterimol/B1: 3.39096	Sterimol/B2: 3.86735	Sterimol/B3: 5.65752
Sterimol/B4: 6.7394	Sterimol/L: 14.5341

Surface and Volume Properties
Accessible surface: 555.866	Positive charged surface: 356.591	Negative charged surface: 199.275	Volume: 320.5
Hydrophobic surface: 511.79	Hydrophilic surface: 44.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.