MMsINC Database Search


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MMsINC code: MMs02004046

Type: Neutral
Formula: C₂₀H₂₂FN₂O₂+

SMILES:

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

InChI:

InChI=1/C20H22FN2O2/c1-25-18-11-9-17(10-12-18)22-14-20(24,15-5-7-16(21)8-6-15)23-13-3-2-4-19(22)23/h5-12,24H,2-4,13-14H2,1H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0846 kcal/mol

Physical Properties
Molecular Weight: 341.406 g/mol	logS: -3.99519	SlogP: 3.5331	Reactive groups: 0

Topological Properties
Globularity: 0.20387	Sterimol/B1: 3.55254	Sterimol/B2: 3.97167	Sterimol/B3: 5.17416
Sterimol/B4: 6.79639	Sterimol/L: 14.9934

Surface and Volume Properties
Accessible surface: 576.717	Positive charged surface: 390.027	Negative charged surface: 186.69	Volume: 328.75
Hydrophobic surface: 520.486	Hydrophilic surface: 56.231

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.