MMsINC Database Search


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MMsINC code: MMs02003972

Type: Neutral
Formula: C₂₀H₂₂FN₂O+

SMILES:

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

InChI:

InChI=1/C20H22FN2O/c1-15-5-11-18(12-6-15)22-14-20(24,16-7-9-17(21)10-8-16)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)=88.0601 kcal/mol

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

Topological Properties
Globularity: 0.200445	Sterimol/B1: 3.84072	Sterimol/B2: 3.98964	Sterimol/B3: 4.79006
Sterimol/B4: 6.8235	Sterimol/L: 14.3488

Surface and Volume Properties
Accessible surface: 560.148	Positive charged surface: 358.452	Negative charged surface: 201.697	Volume: 322.125
Hydrophobic surface: 514.912	Hydrophilic surface: 45.236

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.